PUBCHEM-ZINC05651215

MMsINC code: MMs03337498

• Type: Neutral
• Formula: C₁₇H₂₅NO
• SMILES: O(C)c1cc(ccc1)C12CC(N(C)C1CC)CCC2
• InChI: InChI=1/C17H25NO/c1-4-16-17(10-6-8-14(12-17)18(16)2)13-7-5-9-15(11-13)19-3/h5,7,9,11,14,16H,4,6,8,10,12H2,1-3H3/t14-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=250.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.393 g/mol
• logS: -2.75104
• SlogP: 3.5996
• Reactive groups: 0

Topological Properties

• Globularity: 0.189746
• Sterimol/B1: 2.26073
• Sterimol/B2: 3.91854
• Sterimol/B3: 4.62552
• Sterimol/B4: 6.86826
• Sterimol/L: 13.7564

Surface and Volume Properties

• Accessible surface: 477.589
• Positive charged surface: 367.658
• Negative charged surface: 109.931
• Volume: 272.5
• Hydrophobic surface: 441.813
• Hydrophilic surface: 35.776

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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