MMsINC Database Search


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MMsINC code: MMs01075214

Type: Neutral
Formula: C₂₀H₁₉ClN₂

SMILES:

Clc1cc(ccc1)/C(=C/c1cc(C)c(N2CCCC2)cc1)/C#N

InChI:

InChI=1/C20H19ClN2/c1-15-11-16(7-8-20(15)23-9-2-3-10-23)12-18(14-22)17-5-4-6-19(21)13-17/h4-8,11-13H,2-3,9-10H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.34 kcal/mol

Physical Properties
Molecular Weight: 322.839 g/mol	logS: -5.39367	SlogP: 5.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0714949	Sterimol/B1: 2.24299	Sterimol/B2: 3.63967	Sterimol/B3: 5.00906
Sterimol/B4: 6.9092	Sterimol/L: 17.2916

Surface and Volume Properties
Accessible surface: 595.171	Positive charged surface: 339.33	Negative charged surface: 255.841	Volume: 323.125
Hydrophobic surface: 523.772	Hydrophilic surface: 71.399

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.