PUBCHEM-ZINC05140125

MMsINC code: MMs03211934

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₂
• SMILES: OC1(c2c(NC1C1N3CC(C(C1)CC3)CC)cccc2)CCO
• InChI: InChI=1/C19H28N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)18-19(23,8-10-22)15-5-3-4-6-16(15)20-18/h3-6,13-14,17-18,20,22-23H,2,7-12H2,1H3/t13-,14+,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=146.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.445 g/mol
• logS: -2.69463
• SlogP: 2.4826
• Reactive groups: 0

Topological Properties

• Globularity: 0.116637
• Sterimol/B1: 2.50997
• Sterimol/B2: 4.7875
• Sterimol/B3: 5.00593
• Sterimol/B4: 5.68485
• Sterimol/L: 15.4823

Surface and Volume Properties

• Accessible surface: 538.892
• Positive charged surface: 395.55
• Negative charged surface: 143.342
• Volume: 319.375
• Hydrophobic surface: 416.829
• Hydrophilic surface: 122.063

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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