PUBCHEM-ZINC06386124

MMsINC code: MMs03700036

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₄
• SMILES: OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)Nc1cc2c(nccc2)cc1)CO)C
• InChI: InChI=1/C24H31N3O4/c1-23(2)17-8-9-24(23,3)21(30)16(17)12-20(29)27-19(13-28)22(31)26-15-6-7-18-14(11-15)5-4-10-25-18/h4-7,10-11,16-17,19,21,28,30H,8-9,12-13H2,1-3H3,(H,26,31)(H,27,29)/t16-,17-,19+,21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=184.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.529 g/mol
• logS: -4.50256
• SlogP: 2.4737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560831
• Sterimol/B1: 2.84203
• Sterimol/B2: 3.759
• Sterimol/B3: 5.56788
• Sterimol/B4: 5.57109
• Sterimol/L: 20.3261

Surface and Volume Properties

• Accessible surface: 702.903
• Positive charged surface: 484.325
• Negative charged surface: 213.764
• Volume: 410.75
• Hydrophobic surface: 494.243
• Hydrophilic surface: 208.66

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1