MMsINC Database Search


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MMsINC code: MMs00796387

Type: Neutral
Formula: C₁₂H₁₇ClN₂O

SMILES:

Clc1ccccc1CNC(=O)N(CC)CC

InChI:

InChI=1/C12H17ClN2O/c1-3-15(4-2)12(16)14-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.12206 kcal/mol

Physical Properties
Molecular Weight: 240.734 g/mol	logS: -2.65495	SlogP: 3.1578	Reactive groups: 0

Topological Properties
Globularity: 0.12455	Sterimol/B1: 2.28819	Sterimol/B2: 3.74089	Sterimol/B3: 3.89859
Sterimol/B4: 6.43835	Sterimol/L: 14.0105

Surface and Volume Properties
Accessible surface: 465.885	Positive charged surface: 280.265	Negative charged surface: 185.619	Volume: 238.625
Hydrophobic surface: 388.98	Hydrophilic surface: 76.905

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