MMsINC Database Search


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MMsINC code: MMs02322851

Type: Neutral
Formula: C₂₂H₁₇N

SMILES:

[nH]1c(c(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8576 kcal/mol

Physical Properties
Molecular Weight: 295.385 g/mol	logS: -7.04484	SlogP: 6.0157	Reactive groups: 0

Topological Properties
Globularity: 0.0490268	Sterimol/B1: 2.67839	Sterimol/B2: 2.98687	Sterimol/B3: 3.53698
Sterimol/B4: 9.13697	Sterimol/L: 14.7664

Surface and Volume Properties
Accessible surface: 557.213	Positive charged surface: 299.043	Negative charged surface: 258.17	Volume: 310.875
Hydrophobic surface: 536.643	Hydrophilic surface: 20.57

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.