MMsINC Database Search


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MMsINC code: MMs00111865

Type: Neutral
Formula: C₁₅H₂₀ClN

SMILES:

Clc1ccccc1NC1(CCCCC1)CC=C

InChI:

InChI=1/C15H20ClN/c1-2-10-15(11-6-3-7-12-15)17-14-9-5-4-8-13(14)16/h2,4-5,8-9,17H,1,3,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.398 kcal/mol

Physical Properties
Molecular Weight: 249.785 g/mol	logS: -4.07837	SlogP: 5.0309	Reactive groups: 0

Topological Properties
Globularity: 0.276281	Sterimol/B1: 2.23136	Sterimol/B2: 3.77468	Sterimol/B3: 5.08649
Sterimol/B4: 7.0564	Sterimol/L: 11.6774

Surface and Volume Properties
Accessible surface: 453.87	Positive charged surface: 266.445	Negative charged surface: 187.426	Volume: 255.25
Hydrophobic surface: 414.199	Hydrophilic surface: 39.671

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.