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MMsINC code: MMs01709189

Type: Neutral
Formula: C₁₈H₁₉Cl₃N₂O

SMILES:

Clc1cc(ccc1Cl)C(NC(=O)CN(Cc1ccc(Cl)cc1)C)C

InChI:

InChI=1/C18H19Cl3N2O/c1-12(14-5-8-16(20)17(21)9-14)22-18(24)11-23(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3151 kcal/mol

Physical Properties
Molecular Weight: 385.722 g/mol	logS: -5.72688	SlogP: 5.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0730103	Sterimol/B1: 1.97851	Sterimol/B2: 3.19032	Sterimol/B3: 5.65569
Sterimol/B4: 6.28248	Sterimol/L: 20.2321

Surface and Volume Properties
Accessible surface: 645.656	Positive charged surface: 309.413	Negative charged surface: 336.242	Volume: 345.375
Hydrophobic surface: 586.634	Hydrophilic surface: 59.022

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

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Ions/Tautomers related molecules

MMs01709190
ENAMINE-ZINC06880997