COMGENEX-ZINC06677596

MMsINC code: MMs01180069

• Type: Neutral
• Formula: C₂₅H₃₆N₄O
• SMILES: O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1N(CCC1)CC)CC1CCCCC1
• InChI: InChI=1/C25H36N4O/c1-2-28-15-9-14-23(28)19-29(24(30)16-20-10-5-3-6-11-20)18-22-17-26-27-25(22)21-12-7-4-8-13-21/h4,7-8,12-13,17,20,23H,2-3,5-6,9-11,14-16,18-19H2,1H3,(H,26,27)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=92.1613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.59 g/mol
• logS: -5.71691
• SlogP: 5.1264
• Reactive groups: 0

Topological Properties

• Globularity: 0.169055
• Sterimol/B1: 2.45784
• Sterimol/B2: 4.90193
• Sterimol/B3: 6.87968
• Sterimol/B4: 7.43435
• Sterimol/L: 17.307

Surface and Volume Properties

• Accessible surface: 697.927
• Positive charged surface: 498.925
• Negative charged surface: 199.002
• Volume: 428.375
• Hydrophobic surface: 587.732
• Hydrophilic surface: 110.195

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0