MMsINC Database Search


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MMsINC code: MMs02124443

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)N(C)C2CCCC2)ccc1

InChI:

InChI=1/C13H17ClN2O/c1-16(12-7-2-3-8-12)13(17)15-11-6-4-5-10(14)9-11/h4-6,9,12H,2-3,7-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0175 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -3.01241	SlogP: 3.7463	Reactive groups: 0

Topological Properties
Globularity: 0.0621891	Sterimol/B1: 2.51245	Sterimol/B2: 2.60145	Sterimol/B3: 4.345
Sterimol/B4: 5.48356	Sterimol/L: 14.6221

Surface and Volume Properties
Accessible surface: 473.106	Positive charged surface: 284.883	Negative charged surface: 188.223	Volume: 246
Hydrophobic surface: 439.891	Hydrophilic surface: 33.215

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.