MMsINC Database Search


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MMsINC code: MMs02216895

Type: Neutral
Formula: C₁₁H₁₆ClN

SMILES:

Clc1cc(N(CC)CC)c(cc1)C

InChI:

InChI=1/C11H16ClN/c1-4-13(5-2)11-8-10(12)7-6-9(11)3/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8424 kcal/mol

Physical Properties
Molecular Weight: 197.709 g/mol	logS: -2.86147	SlogP: 3.49462	Reactive groups: 0

Topological Properties
Globularity: 0.371691	Sterimol/B1: 2.45807	Sterimol/B2: 3.8939	Sterimol/B3: 5.9111
Sterimol/B4: 5.9262	Sterimol/L: 10.8194

Surface and Volume Properties
Accessible surface: 410.148	Positive charged surface: 237.857	Negative charged surface: 172.291	Volume: 208.75
Hydrophobic surface: 356.395	Hydrophilic surface: 53.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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.