CHEMBLOCK-ZINC04575541

MMsINC code: MMs00557897

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₂
• SMILES: O=C(N\C(=C\c1cccnc1)\C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1
• InChI: InChI=1/C25H30N4O2/c30-24(21-9-3-1-4-10-21)27-23(18-20-8-7-13-26-19-20)25(31)29-16-11-22(12-17-29)28-14-5-2-6-15-28/h1,3-4,7-10,13,18-19,22H,2,5-6,11-12,14-17H2,(H,27,30)/b23-18-

Potential Energy
Epot(MMFF94)=139.377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.541 g/mol
• logS: -3.88314
• SlogP: 3.3294
• Reactive groups: 0

Topological Properties

• Globularity: 0.148157
• Sterimol/B1: 2.99623
• Sterimol/B2: 3.73575
• Sterimol/B3: 5.91418
• Sterimol/B4: 10.3457
• Sterimol/L: 16.3542

Surface and Volume Properties

• Accessible surface: 702.915
• Positive charged surface: 508.609
• Negative charged surface: 194.306
• Volume: 414.875
• Hydrophobic surface: 642.076
• Hydrophilic surface: 60.839

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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