PUBCHEM-ZINC01322941

MMsINC code: MMs02796607

• Type: Neutral
• Formula: C₂₇H₃₈N₂O₂
• SMILES: O1C2C(C=C3C(C2)(CCCC3C)C)C(CN2CC(N(CC2)c2cc(ccc2)C)C)C1=O
• InChI: InChI=1/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13-14,19-20,22-23,25H,6,8,10-12,15-17H2,1-4H3/t19-,20+,22+,23+,25+,27-/m0/s1

Potential Energy
Epot(MMFF94)=179.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.613 g/mol
• logS: -5.77293
• SlogP: 4.81972
• Reactive groups: 0

Topological Properties

• Globularity: 0.0564841
• Sterimol/B1: 2.79599
• Sterimol/B2: 3.87898
• Sterimol/B3: 5.36639
• Sterimol/B4: 5.94808
• Sterimol/L: 20.4608

Surface and Volume Properties

• Accessible surface: 711.875
• Positive charged surface: 508.499
• Negative charged surface: 203.376
• Volume: 437.25
• Hydrophobic surface: 593.192
• Hydrophilic surface: 118.683

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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