NCID-ZINC05841642

MMsINC code: MMs02505748

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₃
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(cc(cc5)C)c4C4C3CC(CC4)C(C)C)C2=O)cc1
• InChI: InChI=1/C29H32N2O3/c1-15(2)17-6-11-20-21(14-17)25-26(27-24(20)22-13-16(3)5-12-23(22)30-27)29(33)31(28(25)32)18-7-9-19(34-4)10-8-18/h5,7-10,12-13,15,17,20-21,25-26,30H,6,11,14H2,1-4H3/t17-,20-,21-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=124.853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.586 g/mol
• logS: -8.3348
• SlogP: 5.92762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934068
• Sterimol/B1: 2.59845
• Sterimol/B2: 4.34988
• Sterimol/B3: 5.73432
• Sterimol/B4: 10.204
• Sterimol/L: 18.9205

Surface and Volume Properties

• Accessible surface: 723.683
• Positive charged surface: 482.302
• Negative charged surface: 237.215
• Volume: 448.5
• Hydrophobic surface: 607.337
• Hydrophilic surface: 116.346

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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