MMsINC Database Search


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MMsINC code: MMs00871424

Type: Neutral
Formula: C₂₄H₂₃BrN₂O

SMILES:

Brc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(CC)C

InChI:

InChI=1/C24H23BrN2O/c1-3-16(2)17-10-14-20(15-11-17)27-23(18-8-12-19(25)13-9-18)26-22-7-5-4-6-21(22)24(27)28/h4-16,23,26H,3H2,1-2H3/t16-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.4 kcal/mol

Physical Properties
Molecular Weight: 435.365 g/mol	logS: -7.95278	SlogP: 6.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0940586	Sterimol/B1: 3.61089	Sterimol/B2: 4.10675	Sterimol/B3: 5.45078
Sterimol/B4: 6.82815	Sterimol/L: 17.0603

Surface and Volume Properties
Accessible surface: 666.116	Positive charged surface: 350.804	Negative charged surface: 315.312	Volume: 393.125
Hydrophobic surface: 579.908	Hydrophilic surface: 86.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.