ASINEX-ZINC00414131

MMsINC code: MMs00130394

• Type: Neutral
• Formula: C₁₇H₂₂N₂O
• SMILES: O=C(NC1CCCCC1C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H22N2O/c1-12-6-2-4-8-15(12)19-17(20)10-13-11-18-16-9-5-3-7-14(13)16/h3,5,7,9,11-12,15,18H,2,4,6,8,10H2,1H3,(H,19,20)/t12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=41.1212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.376 g/mol
• logS: -3.55529
• SlogP: 3.40527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631973
• Sterimol/B1: 2.4681
• Sterimol/B2: 3.35113
• Sterimol/B3: 3.39206
• Sterimol/B4: 6.81044
• Sterimol/L: 14.9832

Surface and Volume Properties

• Accessible surface: 529.624
• Positive charged surface: 363.119
• Negative charged surface: 163.153
• Volume: 283.75
• Hydrophobic surface: 433.449
• Hydrophilic surface: 96.175

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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