ENAMINE-ZINC04469393

MMsINC code: MMs01539778

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₃
• SMILES: Clc1cc(ccc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCC(CC2)C)C
• InChI: InChI=1/C19H24ClN3O3/c1-12-6-8-19(9-7-12)17(25)23(18(26)22-19)11-16(24)21-13(2)14-4-3-5-15(20)10-14/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,21,24)(H,22,26)/t12-,13-,19+/m0/s1

Potential Energy
Epot(MMFF94)=36.1828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.872 g/mol
• logS: -5.02282
• SlogP: 3.1134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0611631
• Sterimol/B1: 3.12901
• Sterimol/B2: 3.76497
• Sterimol/B3: 4.11006
• Sterimol/B4: 5.45132
• Sterimol/L: 19.2037

Surface and Volume Properties

• Accessible surface: 635.726
• Positive charged surface: 369.455
• Negative charged surface: 266.271
• Volume: 350
• Hydrophobic surface: 479.69
• Hydrophilic surface: 156.036

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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