MMsINC Database Search


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MMsINC code: MMs02202189

Type: Neutral
Formula: C₂₅H₁₇N

SMILES:

n1c2c(c3c(cc2)cccc3)c(cc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H17N/c1-2-6-18(7-3-1)19-10-12-21(13-11-19)23-16-17-26-24-15-14-20-8-4-5-9-22(20)25(23)24/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.12 kcal/mol

Physical Properties
Molecular Weight: 331.418 g/mol	logS: -8.70406	SlogP: 6.722	Reactive groups: 0

Topological Properties
Globularity: 0.0739954	Sterimol/B1: 3.50817	Sterimol/B2: 3.6431	Sterimol/B3: 5.57129
Sterimol/B4: 6.21193	Sterimol/L: 16.6663

Surface and Volume Properties
Accessible surface: 567.697	Positive charged surface: 310.026	Negative charged surface: 236.135	Volume: 336.625
Hydrophobic surface: 546.091	Hydrophilic surface: 21.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.