MMsINC Database Search


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MMsINC code: MMs02673012

Type: Neutral
Formula: C₁₂H₁₇ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)N(CC)CC)cc1

InChI:

InChI=1/C12H17ClN2O/c1-4-15(5-2)12(16)14-11-7-6-10(13)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1776 kcal/mol

Physical Properties
Molecular Weight: 240.734 g/mol	logS: -2.87138	SlogP: 3.52212	Reactive groups: 0

Topological Properties
Globularity: 0.130054	Sterimol/B1: 2.00358	Sterimol/B2: 2.55359	Sterimol/B3: 4.9459
Sterimol/B4: 6.00012	Sterimol/L: 13.7322

Surface and Volume Properties
Accessible surface: 471.741	Positive charged surface: 272.625	Negative charged surface: 199.116	Volume: 237.625
Hydrophobic surface: 408.302	Hydrophilic surface: 63.439

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.