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OTAVA-ZINC06143916

MMsINC code: MMs02606970

Type: Neutral
Formula: C₂₂H₂₃BrN₂O₄

SMILES:

Brc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H23BrN2O4/c1-24(2)12-13-25-19(14-4-8-16(23)9-5-14)18(21(27)22(25)28)20(26)15-6-10-17(29-3)11-7-15/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3978 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 459.34 g/mol	logS: -4.7996	SlogP: 3.0663	Reactive groups: 0

Topological Properties
Globularity: 0.094452	Sterimol/B1: 3.31624	Sterimol/B2: 4.63652	Sterimol/B3: 5.54573
Sterimol/B4: 8.71702	Sterimol/L: 18.503

Surface and Volume Properties
Accessible surface: 694.024	Positive charged surface: 413.082	Negative charged surface: 280.942	Volume: 398
Hydrophobic surface: 586.51	Hydrophilic surface: 107.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02606971 OTAVA-ZINC06143916	MMs02606974 OTAVA-ZINC06143916	MMs02606977 OTAVA-ZINC06143916
MMs02606973 OTAVA-ZINC06143916	MMs02606975 OTAVA-ZINC06143916	MMs02606972 OTAVA-ZINC06143916
MMs02606976 OTAVA-ZINC06143916