PUBCHEM-ZINC03685977

MMsINC code: MMs03041354

• Type: Neutral
• Formula: C₂₈H₃₂N₂O
• SMILES: O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN)c1ccccc1
• InChI: InChI=1/C28H32N2O/c1-2-3-10-21-16-17-27-26(19-21)25(15-7-8-18-29)28(30-27)22-11-9-14-24(20-22)31-23-12-5-4-6-13-23/h4-6,9,11-14,16-17,19-20,30H,2-3,7-8,10,15,18,29H2,1H3

Potential Energy
Epot(MMFF94)=78.3746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.577 g/mol
• logS: -8.00218
• SlogP: 7.25114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742227
• Sterimol/B1: 2.6907
• Sterimol/B2: 4.13037
• Sterimol/B3: 5.85148
• Sterimol/B4: 9.49444
• Sterimol/L: 20.4308

Surface and Volume Properties

• Accessible surface: 789.919
• Positive charged surface: 528.683
• Negative charged surface: 256.127
• Volume: 439.125
• Hydrophobic surface: 676.29
• Hydrophilic surface: 113.629

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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