MMsINC Database Search


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MMsINC code: MMs00780347

Type: Neutral
Formula: C₂₃H₁₇NO

SMILES:

O=C(\C=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H17NO/c25-23(15-14-20-16-24-22-9-5-4-8-21(20)22)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-16,24H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2361 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -6.67979	SlogP: 5.731	Reactive groups: 1

Topological Properties
Globularity: 1.14686e-06	Sterimol/B1: 2.10326	Sterimol/B2: 2.10796	Sterimol/B3: 3.52479
Sterimol/B4: 5.43714	Sterimol/L: 20.8441

Surface and Volume Properties
Accessible surface: 604.386	Positive charged surface: 272.705	Negative charged surface: 314.971	Volume: 330.5
Hydrophobic surface: 522.791	Hydrophilic surface: 81.595

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: 1

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Ions/Tautomers related molecules: no related molecules available.