MMsINC Database Search


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MMsINC code: MMs02649420

Type: Neutral
Formula: C₁₃H₂₁ClN₂

SMILES:

Clc1ccccc1CN(CCN(C)C)CC

InChI:

InChI=1/C13H21ClN2/c1-4-16(10-9-15(2)3)11-12-7-5-6-8-13(12)14/h5-8H,4,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9579 kcal/mol

Physical Properties
Molecular Weight: 240.778 g/mol	logS: -2.21572	SlogP: 2.9899	Reactive groups: 0

Topological Properties
Globularity: 0.186737	Sterimol/B1: 2.42274	Sterimol/B2: 3.40107	Sterimol/B3: 3.86313
Sterimol/B4: 8.15894	Sterimol/L: 11.8351

Surface and Volume Properties
Accessible surface: 480.561	Positive charged surface: 346.852	Negative charged surface: 133.709	Volume: 255.625
Hydrophobic surface: 450.39	Hydrophilic surface: 30.171

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

MMs02649421
PUBCHEM-ZINC00278448