MMsINC Database Search


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MMsINC code: MMs02323390

Type: Tautomer
Formula: C₁₅H₁₅Cl₂N

SMILES:

Clc1ccc(cc1)CN(Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C15H15Cl2N/c1-18(10-12-2-6-14(16)7-3-12)11-13-4-8-15(17)9-5-13/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0714 kcal/mol

Physical Properties
Molecular Weight: 280.198 g/mol	logS: -4.49281	SlogP: 5.1582	Reactive groups: 0

Topological Properties
Globularity: 0.119767	Sterimol/B1: 2.4205	Sterimol/B2: 3.73134	Sterimol/B3: 4.01009
Sterimol/B4: 5.40045	Sterimol/L: 16.1281

Surface and Volume Properties
Accessible surface: 504.532	Positive charged surface: 245.363	Negative charged surface: 259.169	Volume: 263.875
Hydrophobic surface: 492.174	Hydrophilic surface: 12.358

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

search links for this molecule:

Parent related molecule:

MMs02323389
NCID-ZINC01691249