PUBCHEM-ZINC06553991

MMsINC code: MMs03792864

• Type: Neutral
• Formula: C₁₄H₂₅N₇O₃
• SMILES: O=C(NCC(=O)N)C(NC(=O)C(N)CCCCN)Cc1[nH]cnc1
• InChI: InChI=1/C14H25N7O3/c15-4-2-1-3-10(16)13(23)21-11(5-9-6-18-8-20-9)14(24)19-7-12(17)22/h6,8,10-11H,1-5,7,15-16H2,(H2,17,22)(H,18,20)(H,19,24)(H,21,23)/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=68.1362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.4 g/mol
• logS: -0.78878
• SlogP: -2.50523
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382122
• Sterimol/B1: 2.23266
• Sterimol/B2: 3.34634
• Sterimol/B3: 4.06625
• Sterimol/B4: 9.06562
• Sterimol/L: 17.9795

Surface and Volume Properties

• Accessible surface: 616.701
• Positive charged surface: 487.379
• Negative charged surface: 129.322
• Volume: 319.375
• Hydrophobic surface: 292.485
• Hydrophilic surface: 324.216

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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