COMGENEX-ZINC06677597

MMsINC code: MMs01180071

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=91.6088 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: 0.226931
• Sterimol/B1: 2.41352
• Sterimol/B2: 4.45922
• Sterimol/B3: 5.91576
• Sterimol/B4: 12.2187
• Sterimol/L: 14.9297

Surface and Volume Properties

• Accessible surface: 724.846
• Positive charged surface: 516.348
• Negative charged surface: 208.497
• Volume: 430.875
• Hydrophobic surface: 609.085
• Hydrophilic surface: 115.761

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