MMsINC Database Search


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MMsINC code: MMs00572679

Type: Neutral
Formula: C₁₈H₂₂Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NCC23CC4CC(C2)CC(C3)C4)ccc1Cl

InChI:

InChI=1/C18H22Cl2N2O/c19-15-2-1-14(6-16(15)20)22-17(23)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,23)/t11-,12+,13-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7602 kcal/mol

Physical Properties
Molecular Weight: 353.293 g/mol	logS: -6.61449	SlogP: 5.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0674069	Sterimol/B1: 2.93065	Sterimol/B2: 3.76477	Sterimol/B3: 4.07405
Sterimol/B4: 5.30389	Sterimol/L: 17.5612

Surface and Volume Properties
Accessible surface: 570.928	Positive charged surface: 340.663	Negative charged surface: 230.264	Volume: 319.625
Hydrophobic surface: 519.353	Hydrophilic surface: 51.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.