PUBCHEM-ZINC04172274

MMsINC code: MMs03095852

• Type: Ionized
• Formula: C₂₇H₂₁N₂O₃-
• SMILES: O=C(Nc1ncccc1)C1C2C=CC(C1C(=O)[O-])C2=C(c1ccccc1)c1ccccc1
• InChI: InChI=1/C27H22N2O3/c30-26(29-21-13-7-8-16-28-21)24-19-14-15-20(25(24)27(31)32)23(19)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,19-20,24-25H,(H,31,32)(H,28,29,30)/p-1/t19-,20+,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=90.3941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.476 g/mol
• logS: -5.10005
• SlogP: 3.13759
• Reactive groups: 0

Topological Properties

• Globularity: 0.339574
• Sterimol/B1: 2.23015
• Sterimol/B2: 3.45488
• Sterimol/B3: 8.84585
• Sterimol/B4: 8.95632
• Sterimol/L: 15.7081

Surface and Volume Properties

• Accessible surface: 653.356
• Positive charged surface: 393.324
• Negative charged surface: 260.032
• Volume: 407
• Hydrophobic surface: 544.996
• Hydrophilic surface: 108.36

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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