MMsINC Database Search


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MMsINC code: MMs00644200

Type: Neutral
Formula: C₁₄H₂₁ClN₂

SMILES:

Clc1ccccc1CNC1CCN(CC1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6706 kcal/mol

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

Topological Properties
Globularity: 0.0522683	Sterimol/B1: 3.22144	Sterimol/B2: 3.28462	Sterimol/B3: 3.42391
Sterimol/B4: 4.94838	Sterimol/L: 16.2374

Surface and Volume Properties
Accessible surface: 497.305	Positive charged surface: 336.938	Negative charged surface: 160.367	Volume: 260.875
Hydrophobic surface: 457.993	Hydrophilic surface: 39.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00644201
CHEMBRIDGE-ZINC00758078