MMsINC Database Search


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MMsINC code: MMs00540223

Type: Neutral
Formula: C₁₈H₁₉Cl₂N

SMILES:

Clc1cccc(Cl)c1CN1CCCc2cc(ccc12)CC

InChI:

InChI=1/C18H19Cl2N/c1-2-13-8-9-18-14(11-13)5-4-10-21(18)12-15-16(19)6-3-7-17(15)20/h3,6-9,11H,2,4-5,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.908 kcal/mol

Physical Properties
Molecular Weight: 320.263 g/mol	logS: -5.92355	SlogP: 5.77494	Reactive groups: 0

Topological Properties
Globularity: 0.0839669	Sterimol/B1: 3.44372	Sterimol/B2: 3.64898	Sterimol/B3: 5.13533
Sterimol/B4: 5.74312	Sterimol/L: 16.1444

Surface and Volume Properties
Accessible surface: 535.733	Positive charged surface: 292.234	Negative charged surface: 243.499	Volume: 306
Hydrophobic surface: 505.442	Hydrophilic surface: 30.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.