MMsINC Database Search


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MMsINC code: MMs00774945

Type: Neutral
Formula: C₁₄H₂₁ClN₂

SMILES:

Clc1ccccc1CNCC1N(CCC1)CC

InChI:

InChI=1/C14H21ClN2/c1-2-17-9-5-7-13(17)11-16-10-12-6-3-4-8-14(12)15/h3-4,6,8,13,16H,2,5,7,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4359 kcal/mol

Physical Properties
Molecular Weight: 252.789 g/mol	logS: -2.63715	SlogP: 3.1803	Reactive groups: 0

Topological Properties
Globularity: 0.110717	Sterimol/B1: 2.14343	Sterimol/B2: 3.67887	Sterimol/B3: 4.32001
Sterimol/B4: 6.89038	Sterimol/L: 14.1531

Surface and Volume Properties
Accessible surface: 496.657	Positive charged surface: 334.571	Negative charged surface: 162.086	Volume: 261.75
Hydrophobic surface: 467.059	Hydrophilic surface: 29.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00774947
CHEMBRIDGE-ZINC04657608