PUBCHEM-ZINC06162946

MMsINC code: MMs03575555

• Type: Neutral
• Formula: C₂₉H₃₅N₇O₃
• SMILES: O1CCCC1CN(C(c1cc2cc(OC)ccc2nc1O)c1nnnn1C1CCCCC1)Cc1cccnc1
• InChI: InChI=1/C29H35N7O3/c1-38-23-11-12-26-21(15-23)16-25(29(37)31-26)27(28-32-33-34-36(28)22-8-3-2-4-9-22)35(19-24-10-6-14-39-24)18-20-7-5-13-30-17-20/h5,7,11-13,15-17,22,24,27H,2-4,6,8-10,14,18-19H2,1H3,(H,31,37)/t24-,27+/m0/s1

Potential Energy
Epot(MMFF94)=172.723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.645 g/mol
• logS: -3.96479
• SlogP: 5.0637
• Reactive groups: 0

Topological Properties

• Globularity: 0.149034
• Sterimol/B1: 4.46915
• Sterimol/B2: 4.6065
• Sterimol/B3: 4.83905
• Sterimol/B4: 10.0048
• Sterimol/L: 17.3856

Surface and Volume Properties

• Accessible surface: 768.802
• Positive charged surface: 548.324
• Negative charged surface: 186.287
• Volume: 501
• Hydrophobic surface: 676.044
• Hydrophilic surface: 92.758

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