IFLAB-ZINC04330729

MMsINC code: MMs02042486

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₂
• SMILES: O=C(NC(C)c1ccccc1)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
• InChI: InChI=1/C24H32N4O2/c1-18(19-9-5-4-6-10-19)26-24(30)23(29)25-17-22(28-15-7-8-16-28)20-11-13-21(14-12-20)27(2)3/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H,25,29)(H,26,30)/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=119.837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.546 g/mol
• logS: -4.17637
• SlogP: 3.0741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778827
• Sterimol/B1: 2.14743
• Sterimol/B2: 5.88662
• Sterimol/B3: 5.97923
• Sterimol/B4: 8.03143
• Sterimol/L: 18.1683

Surface and Volume Properties

• Accessible surface: 748.168
• Positive charged surface: 539.742
• Negative charged surface: 208.426
• Volume: 422.25
• Hydrophobic surface: 649.253
• Hydrophilic surface: 98.915

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1