ASINEX-ZINC04885985

MMsINC code: MMs00394173

• Type: Neutral
• Formula: C₂₁H₃₁N₃O
• SMILES: O=C(NC1CC2N(C(C1)CC2)Cc1ccccc1)NC1CCCCC1
• InChI: InChI=1/C21H31N3O/c25-21(22-17-9-5-2-6-10-17)23-18-13-19-11-12-20(14-18)24(19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-20H,2,5-6,9-15H2,(H2,22,23,25)/t18-,19-,20+

Potential Energy
Epot(MMFF94)=29.5348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.499 g/mol
• logS: -3.84602
• SlogP: 4.0803
• Reactive groups: 1

Topological Properties

• Globularity: 0.061109
• Sterimol/B1: 2.51915
• Sterimol/B2: 3.23062
• Sterimol/B3: 4.83097
• Sterimol/B4: 6.43913
• Sterimol/L: 19.4158

Surface and Volume Properties

• Accessible surface: 635.755
• Positive charged surface: 462.913
• Negative charged surface: 172.843
• Volume: 357.625
• Hydrophobic surface: 575.972
• Hydrophilic surface: 59.783

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