MMsINC Database Search


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MMsINC code: MMs01084279

Type: Neutral
Formula: C₂₂H₁₇N

SMILES:

[nH]1cc(c2c1cccc2)C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17N/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)15-19-16-23-22-14-8-7-13-20(19)22/h1-16,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.674 kcal/mol

Physical Properties
Molecular Weight: 295.385 g/mol	logS: -6.013	SlogP: 5.57409	Reactive groups: 0

Topological Properties
Globularity: 0.108546	Sterimol/B1: 2.56074	Sterimol/B2: 3.4596	Sterimol/B3: 3.69492
Sterimol/B4: 8.9676	Sterimol/L: 15.2365

Surface and Volume Properties
Accessible surface: 553.991	Positive charged surface: 305.441	Negative charged surface: 242.772	Volume: 307.375
Hydrophobic surface: 520.492	Hydrophilic surface: 33.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.