PUBCHEM-ZINC05783091

MMsINC code: MMs03384173

• Type: Neutral
• Formula: C₂₅H₃₁NO
• SMILES: O(C(c1ccccc1C)c1ccccc1)C1CC2N(C(C1)CCC2)CC=C
• InChI: InChI=1/C25H31NO/c1-3-16-26-21-13-9-14-22(26)18-23(17-21)27-25(20-11-5-4-6-12-20)24-15-8-7-10-19(24)2/h3-8,10-12,15,21-23,25H,1,9,13-14,16-18H2,2H3/t21-,22+,23+,25-/m0/s1

Potential Energy
Epot(MMFF94)=97.0323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.529 g/mol
• logS: -5.44355
• SlogP: 5.76802
• Reactive groups: 0

Topological Properties

• Globularity: 0.198498
• Sterimol/B1: 2.0979
• Sterimol/B2: 4.37159
• Sterimol/B3: 6.72679
• Sterimol/B4: 7.26164
• Sterimol/L: 15.1616

Surface and Volume Properties

• Accessible surface: 636.328
• Positive charged surface: 411.029
• Negative charged surface: 225.299
• Volume: 390
• Hydrophobic surface: 577.536
• Hydrophilic surface: 58.792

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: 1
• Oprea's lead like rule: 1