MMsINC Database Search


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MMsINC code: MMs03038434

Type: Neutral
Formula: C₂₅H₁₇NO

SMILES:

O=Cc1c2c([nH]c1-c1ccc(cc1)-c1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C25H17NO/c27-16-23-22-15-14-19-8-4-5-9-21(19)25(22)26-24(23)20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-16,26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.216 kcal/mol

Physical Properties
Molecular Weight: 347.417 g/mol	logS: -8.38033	SlogP: 6.4676	Reactive groups: 1

Topological Properties
Globularity: 0.0186553	Sterimol/B1: 2.7321	Sterimol/B2: 2.90124	Sterimol/B3: 4.44773
Sterimol/B4: 5.84041	Sterimol/L: 19.4576

Surface and Volume Properties
Accessible surface: 603.95	Positive charged surface: 294.672	Negative charged surface: 283.106	Volume: 347.625
Hydrophobic surface: 542.437	Hydrophilic surface: 61.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.