PUBCHEM-ZINC06162956

MMsINC code: MMs03575571

• Type: Neutral
• Formula: C₃₀H₃₁N₇O₃
• SMILES: O1CCCC1Cn1nnnc1C(N(Cc1ccccc1)Cc1cccnc1)c1cc2cc(OC)ccc2nc1O
• InChI: InChI=1/C30H31N7O3/c1-39-24-11-12-27-23(15-24)16-26(30(38)32-27)28(29-33-34-35-37(29)20-25-10-6-14-40-25)36(18-21-7-3-2-4-8-21)19-22-9-5-13-31-17-22/h2-5,7-9,11-13,15-17,25,28H,6,10,14,18-20H2,1H3,(H,32,38)/t25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=171.265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.624 g/mol
• logS: -4.26155
• SlogP: 5.196
• Reactive groups: 0

Topological Properties

• Globularity: 0.210896
• Sterimol/B1: 5.13435
• Sterimol/B2: 5.39961
• Sterimol/B3: 6.65114
• Sterimol/B4: 8.72792
• Sterimol/L: 18.7282

Surface and Volume Properties

• Accessible surface: 780.566
• Positive charged surface: 485.29
• Negative charged surface: 260.12
• Volume: 504.125
• Hydrophobic surface: 660.653
• Hydrophilic surface: 119.913

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0