NCID-ZINC05596288

MMsINC code: MMs02478480

• Type: Neutral
• Formula: C₃₂H₄₆N₂O
• SMILES: OC1/C(/CC2C3C(CCC12C)C1(C(CC(N2CCCC2)CC1)=CC3)C)=C\c1ccc(N(C)C)cc1
• InChI: InChI=1/C32H46N2O/c1-31-15-13-26(34-17-5-6-18-34)21-24(31)9-12-27-28(31)14-16-32(2)29(27)20-23(30(32)35)19-22-7-10-25(11-8-22)33(3)4/h7-11,19,26-30,35H,5-6,12-18,20-21H2,1-4H3/b23-19+/t26-,27+,28-,29-,30-,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=179.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.733 g/mol
• logS: -5.95864
• SlogP: 6.534
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420252
• Sterimol/B1: 2.10996
• Sterimol/B2: 4.69613
• Sterimol/B3: 4.77578
• Sterimol/B4: 7.62263
• Sterimol/L: 21.5662

Surface and Volume Properties

• Accessible surface: 780.131
• Positive charged surface: 611.77
• Negative charged surface: 168.361
• Volume: 503.125
• Hydrophobic surface: 697.92
• Hydrophilic surface: 82.211

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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