MMsINC Database Search


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MMsINC code: MMs00692198

Type: Neutral
Formula: C₂₁H₁₅N

SMILES:

n1c2c(ccc1-c1ccc(cc1)-c1ccccc1)cccc2

InChI:

InChI=1/C21H15N/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-15-14-18-8-4-5-9-20(18)22-21/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7302 kcal/mol

Physical Properties
Molecular Weight: 281.358 g/mol	logS: -6.79498	SlogP: 5.5688	Reactive groups: 0

Topological Properties
Globularity: 2.33215e-07	Sterimol/B1: 2.09845	Sterimol/B2: 2.10225	Sterimol/B3: 3.89423
Sterimol/B4: 4.62383	Sterimol/L: 18.4458

Surface and Volume Properties
Accessible surface: 539.667	Positive charged surface: 250.154	Negative charged surface: 267.37	Volume: 292.875
Hydrophobic surface: 520.309	Hydrophilic surface: 19.358

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: 1

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Ions/Tautomers related molecules: no related molecules available.