PUBCHEM-ZINC06162913

MMsINC code: MMs03575500

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=162.33 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: 0.210059
• Sterimol/B1: 4.03887
• Sterimol/B2: 4.26381
• Sterimol/B3: 5.84202
• Sterimol/B4: 9.4788
• Sterimol/L: 17.6217

Surface and Volume Properties

• Accessible surface: 763.261
• Positive charged surface: 503.326
• Negative charged surface: 230.259
• Volume: 506.375
• Hydrophobic surface: 650.381
• Hydrophilic surface: 112.88

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