MMsINC Database Search


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MMsINC code: MMs02235536

Type: Neutral
Formula: C₁₀H₁₄ClN

SMILES:

Clc1ccc(NCCCC)cc1

InChI:

InChI=1/C10H14ClN/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0238 kcal/mol

Physical Properties
Molecular Weight: 183.682 g/mol	logS: -2.95983	SlogP: 3.552	Reactive groups: 0

Topological Properties
Globularity: 0.022909	Sterimol/B1: 2.37598	Sterimol/B2: 2.37642	Sterimol/B3: 3.7896
Sterimol/B4: 3.97091	Sterimol/L: 14.8758

Surface and Volume Properties
Accessible surface: 415.042	Positive charged surface: 245.215	Negative charged surface: 169.827	Volume: 189.125
Hydrophobic surface: 372.342	Hydrophilic surface: 42.7

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.