MMsINC Database Search


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MMsINC code: MMs03305328

Type: Neutral
Formula: C₁₅H₂₂ClN

SMILES:

Clc1ccc(cc1)\C=N/CC(CCCC)CC

InChI:

InChI=1/C15H22ClN/c1-3-5-6-13(4-2)11-17-12-14-7-9-15(16)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3/b17-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9654 kcal/mol

Physical Properties
Molecular Weight: 251.801 g/mol	logS: -5.01168	SlogP: 4.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0698034	Sterimol/B1: 2.69955	Sterimol/B2: 3.74939	Sterimol/B3: 4.45609
Sterimol/B4: 5.79106	Sterimol/L: 15.2849

Surface and Volume Properties
Accessible surface: 516.641	Positive charged surface: 319.537	Negative charged surface: 197.104	Volume: 267.25
Hydrophobic surface: 452.619	Hydrophilic surface: 64.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.