MMsINC Database Search


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MMsINC code: MMs00795743

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.119 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.22702	SlogP: 5.449	Reactive groups: 0

Topological Properties
Globularity: 0.0448278	Sterimol/B1: 3.1642	Sterimol/B2: 3.4041	Sterimol/B3: 4.12027
Sterimol/B4: 9.19312	Sterimol/L: 18.451

Surface and Volume Properties
Accessible surface: 646.188	Positive charged surface: 400.118	Negative charged surface: 236.298	Volume: 384.875
Hydrophobic surface: 588.444	Hydrophilic surface: 57.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.