MMsINC Database Search


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MMsINC code: MMs01142866

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C(=O)Cc1ccccc1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C25H22N2O2/c1-18-13-14-23(19(2)15-18)27-24(17-22(26-27)21-11-7-4-8-12-21)29-25(28)16-20-9-5-3-6-10-20/h3-15,17H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.89 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.05515	SlogP: 5.30421	Reactive groups: 0

Topological Properties
Globularity: 0.0774782	Sterimol/B1: 2.28561	Sterimol/B2: 3.21602	Sterimol/B3: 4.31929
Sterimol/B4: 12.8708	Sterimol/L: 17.171

Surface and Volume Properties
Accessible surface: 692.917	Positive charged surface: 391.524	Negative charged surface: 301.393	Volume: 386.5
Hydrophobic surface: 663.617	Hydrophilic surface: 29.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.