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MMsINC code: MMs00928440

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)N(C)C2CC(CCC2O)C=C)ccc1

InChI:

InChI=1/C16H21ClN2O2/c1-3-11-7-8-15(20)14(9-11)19(2)16(21)18-13-6-4-5-12(17)10-13/h3-6,10-11,14-15,20H,1,7-9H2,2H3,(H,18,21)/t11-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6181 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.48771	SlogP: 3.5193	Reactive groups: 0

Topological Properties
Globularity: 0.125721	Sterimol/B1: 2.01855	Sterimol/B2: 4.2724	Sterimol/B3: 5.79527
Sterimol/B4: 6.34815	Sterimol/L: 15.8449

Surface and Volume Properties
Accessible surface: 558.312	Positive charged surface: 339.858	Negative charged surface: 218.454	Volume: 296
Hydrophobic surface: 444.415	Hydrophilic surface: 113.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.