ASINEX-ZINC04893879

MMsINC code: MMs00397090

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₂
• SMILES: O=C(Nc1ccccc1-c1ccccc1)C1N(CCC1)C(=O)NC1CCCCC1
• InChI: InChI=1/C24H29N3O2/c28-23(26-21-15-8-7-14-20(21)18-10-3-1-4-11-18)22-16-9-17-27(22)24(29)25-19-12-5-2-6-13-19/h1,3-4,7-8,10-11,14-15,19,22H,2,5-6,9,12-13,16-17H2,(H,25,29)(H,26,28)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=78.5671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.515 g/mol
• logS: -5.94467
• SlogP: 4.7988
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484409
• Sterimol/B1: 3.53756
• Sterimol/B2: 3.60082
• Sterimol/B3: 3.99464
• Sterimol/B4: 8.23693
• Sterimol/L: 18.8753

Surface and Volume Properties

• Accessible surface: 686.144
• Positive charged surface: 468.385
• Negative charged surface: 213.802
• Volume: 394.375
• Hydrophobic surface: 635.428
• Hydrophilic surface: 50.716

Pharmacophoric Properties

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