MMsINC Database Search


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MMsINC code: MMs03067493

Type: Ionized
Formula: C₂₅H₂₂NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)-c1ccccc1)c(ccc2)C(C)C

InChI:

InChI=1/C25H23NO2/c1-16(2)20-9-6-10-21-22(15-23(27)28)24(26-25(20)21)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-14,16,26H,15H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4506 kcal/mol

Physical Properties
Molecular Weight: 368.456 g/mol	logS: -7.97857	SlogP: 4.91767	Reactive groups: 0

Topological Properties
Globularity: 0.0399756	Sterimol/B1: 2.32101	Sterimol/B2: 2.93834	Sterimol/B3: 4.93139
Sterimol/B4: 9.08017	Sterimol/L: 18.0544

Surface and Volume Properties
Accessible surface: 651.625	Positive charged surface: 361.479	Negative charged surface: 280.67	Volume: 377.125
Hydrophobic surface: 527.873	Hydrophilic surface: 123.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03067492
PUBCHEM-ZINC03742596