MMsINC Database Search


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MMsINC code: MMs00711205

Type: Neutral
Formula: C₁₂H₁₉ClN₂

SMILES:

Clc1cc(ccc1)CN(CCN(C)C)C

InChI:

InChI=1/C12H19ClN2/c1-14(2)7-8-15(3)10-11-5-4-6-12(13)9-11/h4-6,9H,7-8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4355 kcal/mol

Physical Properties
Molecular Weight: 226.751 g/mol	logS: -1.88851	SlogP: 2.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0765351	Sterimol/B1: 2.55022	Sterimol/B2: 3.07675	Sterimol/B3: 3.67488
Sterimol/B4: 5.44725	Sterimol/L: 14.7275

Surface and Volume Properties
Accessible surface: 471.044	Positive charged surface: 337.478	Negative charged surface: 133.566	Volume: 237.25
Hydrophobic surface: 461.856	Hydrophilic surface: 9.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00711207
CHEMBRIDGE-ZINC02494369