MMsINC Database Search


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MMsINC code: MMs03609042

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1cc(C)c(cc1C(C)C)\C=N\N/C(/O)=C/C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C22H27N3O4/c1-14(2)19-11-16(15(3)10-20(19)29-5)13-23-25-22(27)12-21(26)24-17-6-8-18(28-4)9-7-17/h6-14,25,27H,1-5H3,(H,24,26)/b22-12-,23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.094 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -5.18093	SlogP: 4.09722	Reactive groups: 0

Topological Properties
Globularity: 0.0234967	Sterimol/B1: 3.62064	Sterimol/B2: 3.62343	Sterimol/B3: 5.47072
Sterimol/B4: 6.36948	Sterimol/L: 22.1101

Surface and Volume Properties
Accessible surface: 715.735	Positive charged surface: 516.03	Negative charged surface: 199.705	Volume: 390.125
Hydrophobic surface: 544.855	Hydrophilic surface: 170.88

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03609043 PUBCHEM-ZINC06201527	MMs03609044 PUBCHEM-ZINC06201527	MMs03609045 PUBCHEM-ZINC06201527
MMs03609046 PUBCHEM-ZINC06201527