PUBCHEM-ZINC05764818

MMsINC code: MMs03378333

• Type: Neutral
• Formula: C₂₁H₃₂N₆O₃
• SMILES: O=C(NC(CCCN=C(N)N)C=O)C1N(CCC1)C(=O)C(NC)Cc1ccccc1
• InChI: InChI=1/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=75.6225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.526 g/mol
• logS: -2.73501
• SlogP: -0.45463
• Reactive groups: 1

Topological Properties

• Globularity: 0.109497
• Sterimol/B1: 2.41005
• Sterimol/B2: 5.7058
• Sterimol/B3: 5.72149
• Sterimol/B4: 7.60787
• Sterimol/L: 19.694

Surface and Volume Properties

• Accessible surface: 743.414
• Positive charged surface: 548.055
• Negative charged surface: 195.358
• Volume: 413.375
• Hydrophobic surface: 503.155
• Hydrophilic surface: 240.259

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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