PUBCHEM-ZINC06694658

MMsINC code: MMs03842777

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₂
• SMILES: O1CCN(CC1C(=O)N(CC1CCCCC1)Cc1[nH]cnc1)Cc1ccccc1
• InChI: InChI=1/C23H32N4O2/c28-23(22-17-26(11-12-29-22)14-19-7-3-1-4-8-19)27(16-21-13-24-18-25-21)15-20-9-5-2-6-10-20/h1,3-4,7-8,13,18,20,22H,2,5-6,9-12,14-17H2,(H,24,25)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=97.592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.535 g/mol
• logS: -4.3138
• SlogP: 3.7524
• Reactive groups: 0

Topological Properties

• Globularity: 0.136762
• Sterimol/B1: 3.29668
• Sterimol/B2: 4.18394
• Sterimol/B3: 6.2109
• Sterimol/B4: 8.3964
• Sterimol/L: 17.582

Surface and Volume Properties

• Accessible surface: 685.561
• Positive charged surface: 511.89
• Negative charged surface: 173.671
• Volume: 400.25
• Hydrophobic surface: 600.727
• Hydrophilic surface: 84.834

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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