ASINEX-ZINC04354430

MMsINC code: MMs00326824

• Type: Neutral
• Formula: C₂₅H₄₀N₄O₂
• SMILES: O=C(NC1CCCCC1)N1C2CC(NC(=O)NC34CC5CC(C3)CC(C4)C5)CC1CC2
• InChI: InChI=1/C25H40N4O2/c30-23(28-25-13-16-8-17(14-25)10-18(9-16)15-25)26-20-11-21-6-7-22(12-20)29(21)24(31)27-19-4-2-1-3-5-19/h16-22H,1-15H2,(H,27,31)(H2,26,28,30)/t16-,17+,18-,20-,21-,22+,25-

Potential Energy
Epot(MMFF94)=29.8662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.621 g/mol
• logS: -4.91451
• SlogP: 4.2921
• Reactive groups: 1

Topological Properties

• Globularity: 0.0471533
• Sterimol/B1: 3.30856
• Sterimol/B2: 3.98284
• Sterimol/B3: 4.04588
• Sterimol/B4: 6.42339
• Sterimol/L: 21.3133

Surface and Volume Properties

• Accessible surface: 721.629
• Positive charged surface: 580.902
• Negative charged surface: 140.727
• Volume: 431.375
• Hydrophobic surface: 644.755
• Hydrophilic surface: 76.874

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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