MMsINC Database Search


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MMsINC code: MMs00314088

Type: Neutral
Formula: C₁₀H₁₄ClN

SMILES:

Clc1ccccc1CCC(N)C

InChI:

InChI=1/C10H14ClN/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5,8H,6-7,12H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8993 kcal/mol

Physical Properties
Molecular Weight: 183.682 g/mol	logS: -2.37454	SlogP: 2.61977	Reactive groups: 0

Topological Properties
Globularity: 0.0962389	Sterimol/B1: 2.13495	Sterimol/B2: 3.18028	Sterimol/B3: 4.04554
Sterimol/B4: 5.08154	Sterimol/L: 12.3835

Surface and Volume Properties
Accessible surface: 391.557	Positive charged surface: 231.123	Negative charged surface: 160.434	Volume: 188.375
Hydrophobic surface: 322.124	Hydrophilic surface: 69.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00314089
ASINEX-ZINC04169259