CHEMDIV-ZINC00248242

MMsINC code: MMs00845980

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₂
• SMILES: O=C(NC(CC(C)C)C(=O)NCc1ncccc1)C1CCCCC1
• InChI: InChI=1/C19H29N3O2/c1-14(2)12-17(22-18(23)15-8-4-3-5-9-15)19(24)21-13-16-10-6-7-11-20-16/h6-7,10-11,14-15,17H,3-5,8-9,12-13H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=57.2361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.46 g/mol
• logS: -4.0123
• SlogP: 3.0754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791649
• Sterimol/B1: 2.15937
• Sterimol/B2: 3.52122
• Sterimol/B3: 5.23592
• Sterimol/B4: 6.22293
• Sterimol/L: 18.5985

Surface and Volume Properties

• Accessible surface: 633.848
• Positive charged surface: 456.944
• Negative charged surface: 176.904
• Volume: 345.25
• Hydrophobic surface: 517.586
• Hydrophilic surface: 116.262

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