MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02670820

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)C1=NN(CC1c1ccccc1)C(=O)NC(C)C

InChI:

InChI=1/C19H20ClN3O/c1-13(2)21-19(24)23-12-17(14-6-4-3-5-7-14)18(22-23)15-8-10-16(20)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4866 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -5.04576	SlogP: 4.2615	Reactive groups: 0

Topological Properties
Globularity: 0.103261	Sterimol/B1: 3.78302	Sterimol/B2: 4.44377	Sterimol/B3: 5.87251
Sterimol/B4: 6.15958	Sterimol/L: 14.7064

Surface and Volume Properties
Accessible surface: 608.831	Positive charged surface: 345.137	Negative charged surface: 263.695	Volume: 330.75
Hydrophobic surface: 516.071	Hydrophilic surface: 92.76

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.