MMsINC Database Search


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MMsINC code: MMs01685131

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)CC(C)c1ccccc1

InChI:

InChI=1/C18H19Cl2NO/c1-13(14-5-3-2-4-6-14)11-18(22)21-10-9-15-7-8-16(19)12-17(15)20/h2-8,12-13H,9-11H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9741 kcal/mol

Physical Properties
Molecular Weight: 336.262 g/mol	logS: -5.28757	SlogP: 4.84587	Reactive groups: 0

Topological Properties
Globularity: 0.0505571	Sterimol/B1: 2.27881	Sterimol/B2: 2.78539	Sterimol/B3: 5.30768
Sterimol/B4: 5.52189	Sterimol/L: 19.891

Surface and Volume Properties
Accessible surface: 598.355	Positive charged surface: 300.043	Negative charged surface: 298.312	Volume: 317.625
Hydrophobic surface: 538.57	Hydrophilic surface: 59.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.