PUBCHEM-ZINC06096577

MMsINC code: MMs03542684

• Type: Neutral
• Formula: C₂₀H₂₉N₇O₂
• SMILES: O=C(NC(=O)C(N)Cc1ccccc1)C1N(CCC1)C(CCCN=C(N)N)C#N
• InChI: InChI=1/C20H29N7O2/c21-13-15(8-4-10-25-20(23)24)27-11-5-9-17(27)19(29)26-18(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-12,22H2,(H4,23,24,25)(H,26,28,29)/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=131.47 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.499 g/mol
• logS: -3.22287
• SlogP: -0.390646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430227
• Sterimol/B1: 3.18915
• Sterimol/B2: 4.03733
• Sterimol/B3: 4.08464
• Sterimol/B4: 6.09237
• Sterimol/L: 21.6143

Surface and Volume Properties

• Accessible surface: 698.596
• Positive charged surface: 482.768
• Negative charged surface: 215.828
• Volume: 387.625
• Hydrophobic surface: 423.221
• Hydrophilic surface: 275.375

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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