MMsINC Database Search


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

MMsINC code: MMs01363155

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CN1C(=O)C2(NC1=O)CCC(CC2)CC

InChI:

InChI=1/C19H24ClN3O3/c1-2-13-7-9-19(10-8-13)17(25)23(18(26)22-19)12-16(24)21-11-14-3-5-15(20)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H,22,26)/t13-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5468 kcal/mol

Physical Properties
Molecular Weight: 377.872 g/mol	logS: -5.21083	SlogP: 3.1134	Reactive groups: 0

Topological Properties
Globularity: 0.0489343	Sterimol/B1: 2.57487	Sterimol/B2: 2.81537	Sterimol/B3: 4.38497
Sterimol/B4: 7.41411	Sterimol/L: 20.1828

Surface and Volume Properties
Accessible surface: 637.55	Positive charged surface: 390.214	Negative charged surface: 247.336	Volume: 348.125
Hydrophobic surface: 483.537	Hydrophilic surface: 154.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.