PUBCHEM-ZINC05930213

MMsINC code: MMs03448970

• Type: Neutral
• Formula: C₂₉H₄₀N₂O
• SMILES: OC1/C(/CC2C3C(CCC12C)C1(C(=CC(N2CCCC2)CC1)CC3)C)=C/c1ccncc1
• InChI: InChI=1/C29H40N2O/c1-28-11-7-23(31-15-3-4-16-31)19-22(28)5-6-24-25(28)8-12-29(2)26(24)18-21(27(29)32)17-20-9-13-30-14-10-20/h9-10,13-14,17,19,23-27,32H,3-8,11-12,15-16,18H2,1-2H3/b21-17-/t23-,24+,25-,26-,27-,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=158.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.652 g/mol
• logS: -5.40639
• SlogP: 5.863
• Reactive groups: 0

Topological Properties

• Globularity: 0.0598193
• Sterimol/B1: 2.02172
• Sterimol/B2: 3.26898
• Sterimol/B3: 5.37008
• Sterimol/B4: 5.78737
• Sterimol/L: 21.3165

Surface and Volume Properties

• Accessible surface: 693.976
• Positive charged surface: 535.096
• Negative charged surface: 158.88
• Volume: 448
• Hydrophobic surface: 619.023
• Hydrophilic surface: 74.953

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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