CHEMDIV-ZINC06722160

MMsINC code: MMs01001656

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₂
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ncccc1)C1CCC(CC1)C
• InChI: InChI=1/C25H30N4O2/c1-17-9-11-18(12-10-17)24(30)29-23(25(31)28-16-20-6-4-5-13-26-20)14-19-15-27-22-8-3-2-7-21(19)22/h2-8,13,15,17-18,23,27H,9-12,14,16H2,1H3,(H,28,31)(H,29,30)/t17-,18+,23-/m0/s1

Potential Energy
Epot(MMFF94)=99.1115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.541 g/mol
• logS: -5.08737
• SlogP: 3.99927
• Reactive groups: 0

Topological Properties

• Globularity: 0.119284
• Sterimol/B1: 2.50931
• Sterimol/B2: 2.59989
• Sterimol/B3: 5.58884
• Sterimol/B4: 9.56686
• Sterimol/L: 16.7671

Surface and Volume Properties

• Accessible surface: 690.77
• Positive charged surface: 484.802
• Negative charged surface: 203.152
• Volume: 417
• Hydrophobic surface: 563.069
• Hydrophilic surface: 127.701

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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