MMsINC Database Search


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MMsINC code: MMs00326604

Type: Neutral
Formula: C₂₉H₂₂N₂O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C29H22N2O/c1-20-16-17-27-24(18-20)25(19-28(30-27)22-12-6-3-7-13-22)29(32)31-26-15-9-8-14-23(26)21-10-4-2-5-11-21/h2-19H,1H3,(H,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.165 kcal/mol

Physical Properties
Molecular Weight: 414.508 g/mol	logS: -9.23889	SlogP: 7.12952	Reactive groups: 0

Topological Properties
Globularity: 0.0519852	Sterimol/B1: 2.01512	Sterimol/B2: 3.50771	Sterimol/B3: 3.54291
Sterimol/B4: 12.858	Sterimol/L: 14.6953

Surface and Volume Properties
Accessible surface: 688.903	Positive charged surface: 370.245	Negative charged surface: 303.949	Volume: 417.875
Hydrophobic surface: 650.34	Hydrophilic surface: 38.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.