CHEMDIV-ZINC02457427

MMsINC code: MMs00876381

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₂
• SMILES: O=C(NC(CC)(C(=O)NC1CCCCC1)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C21H29N3O2/c1-3-21(2,20(26)23-16-9-5-4-6-10-16)24-19(25)13-15-14-22-18-12-8-7-11-17(15)18/h7-8,11-12,14,16,22H,3-6,9-10,13H2,1-2H3,(H,23,26)(H,24,25)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=73.8913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.482 g/mol
• logS: -4.38228
• SlogP: 3.44417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0960485
• Sterimol/B1: 2.45437
• Sterimol/B2: 4.29933
• Sterimol/B3: 4.62869
• Sterimol/B4: 7.47773
• Sterimol/L: 18.3944

Surface and Volume Properties

• Accessible surface: 637.674
• Positive charged surface: 437.061
• Negative charged surface: 197.773
• Volume: 365
• Hydrophobic surface: 518.332
• Hydrophilic surface: 119.342

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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