ASINEX-ZINC04883033

MMsINC code: MMs00393224

• Type: Neutral
• Formula: C₂₄H₂₈N₄O
• SMILES: O=C(NC1CC2N(C(C1)CCC2)CCc1ccccc1)Nc1ccc(cc1)C#N
• InChI: InChI=1/C24H28N4O/c25-17-19-9-11-20(12-10-19)26-24(29)27-21-15-22-7-4-8-23(16-21)28(22)14-13-18-5-2-1-3-6-18/h1-3,5-6,9-12,21-23H,4,7-8,13-16H2,(H2,26,27,29)/t21-,22-,23+

Potential Energy
Epot(MMFF94)=68.0696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.515 g/mol
• logS: -4.81291
• SlogP: 4.30795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574964
• Sterimol/B1: 3.58445
• Sterimol/B2: 4.00548
• Sterimol/B3: 4.12701
• Sterimol/B4: 5.10825
• Sterimol/L: 23.1447

Surface and Volume Properties

• Accessible surface: 691.857
• Positive charged surface: 440.173
• Negative charged surface: 251.684
• Volume: 394
• Hydrophobic surface: 553.454
• Hydrophilic surface: 138.403

Pharmacophoric Properties

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