PUBCHEM-ZINC03870985

MMsINC code: MMs03080094

• Type: Ionized
• Formula: C₂₉H₂₅N₂O₃-
• SMILES: O=C(Nc1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(CCC2c1cc2c(nc1)cccc2)(C)C
• InChI: InChI=1/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)/p-1/t23-/m1/s1

Potential Energy
Epot(MMFF94)=116.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.53 g/mol
• logS: -8.40895
• SlogP: 5.0539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646392
• Sterimol/B1: 2.11516
• Sterimol/B2: 3.33885
• Sterimol/B3: 4.55464
• Sterimol/B4: 12.9527
• Sterimol/L: 17.7093

Surface and Volume Properties

• Accessible surface: 742.385
• Positive charged surface: 413.709
• Negative charged surface: 323.466
• Volume: 443.125
• Hydrophobic surface: 558.606
• Hydrophilic surface: 183.779

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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