ASINEX-ZINC04712847

MMsINC code: MMs00362294

• Type: Neutral
• Formula: C₂₀H₃₁NO
• SMILES: OC1(CC(N(CC1C)Cc1ccccc1)C)C1CCCCC1
• InChI: InChI=1/C20H31NO/c1-16-14-21(15-18-9-5-3-6-10-18)17(2)13-20(16,22)19-11-7-4-8-12-19/h3,5-6,9-10,16-17,19,22H,4,7-8,11-15H2,1-2H3/t16-,17-,20-/m1/s1

Potential Energy
Epot(MMFF94)=77.0365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.474 g/mol
• logS: -4.30952
• SlogP: 4.4947
• Reactive groups: 0

Topological Properties

• Globularity: 0.100319
• Sterimol/B1: 2.26701
• Sterimol/B2: 3.53207
• Sterimol/B3: 3.9315
• Sterimol/B4: 7.40093
• Sterimol/L: 15.8073

Surface and Volume Properties

• Accessible surface: 548.275
• Positive charged surface: 390.97
• Negative charged surface: 157.305
• Volume: 327.625
• Hydrophobic surface: 485.978
• Hydrophilic surface: 62.297

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1