ASINEX-ZINC04887830

MMsINC code: MMs00394605

• Type: Neutral
• Formula: C₁₉H₂₉N₃O
• SMILES: O=C(NC1CC2N(C(C1)CCC2)C(C)C)NCc1ccccc1
• InChI: InChI=1/C19H29N3O/c1-14(2)22-17-9-6-10-18(22)12-16(11-17)21-19(23)20-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H2,20,21,23)/t16-,17-,18+

Potential Energy
Epot(MMFF94)=22.1652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.461 g/mol
• logS: -3.23107
• SlogP: 3.5461
• Reactive groups: 1

Topological Properties

• Globularity: 0.093147
• Sterimol/B1: 2.56385
• Sterimol/B2: 2.75314
• Sterimol/B3: 4.85049
• Sterimol/B4: 7.41272
• Sterimol/L: 16.8078

Surface and Volume Properties

• Accessible surface: 595.687
• Positive charged surface: 422.478
• Negative charged surface: 173.209
• Volume: 332.5
• Hydrophobic surface: 492.169
• Hydrophilic surface: 103.518

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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