NCID-ZINC06040479

MMsINC code: MMs02518787

• Type: Neutral
• Formula: C₃₁H₂₉N₃O₄
• SMILES: O=C1N(C(=O)C2C1C(NC2(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc(ccc1C)C)c1ccc(cc1)C
• InChI: InChI=1/C31H29N3O4/c1-17-9-12-21(13-10-17)34-28(35)25-26(29(34)36)31(30(37)38,15-20-16-32-24-7-5-4-6-22(20)24)33-27(25)23-14-18(2)8-11-19(23)3/h4-14,16,25-27,32-33H,15H2,1-3H3,(H,37,38)/t25-,26-,27+,31+/m0/s1

Potential Energy
Epot(MMFF94)=140.22 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.59 g/mol
• logS: -6.75064
• SlogP: 4.70483
• Reactive groups: 0

Topological Properties

• Globularity: 0.208901
• Sterimol/B1: 3.86221
• Sterimol/B2: 5.03953
• Sterimol/B3: 5.41741
• Sterimol/B4: 10.5445
• Sterimol/L: 16.3003

Surface and Volume Properties

• Accessible surface: 757.052
• Positive charged surface: 432.835
• Negative charged surface: 321.246
• Volume: 480.75
• Hydrophobic surface: 609.863
• Hydrophilic surface: 147.189

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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