PUBCHEM-ZINC05116876

MMsINC code: MMs03204534

• Type: Neutral
• Formula: C₁₄H₂₄N₆O₄
• SMILES: OC(=O)C(NC(=O)CNC(=O)C(N)Cc1[nH]cnc1)CCCCN
• InChI: InChI=1/C14H24N6O4/c15-4-2-1-3-11(14(23)24)20-12(21)7-18-13(22)10(16)5-9-6-17-8-19-9/h6,8,10-11H,1-5,7,15-16H2,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=60.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.384 g/mol
• logS: -0.50606
• SlogP: -1.90593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0691255
• Sterimol/B1: 4.04645
• Sterimol/B2: 4.32484
• Sterimol/B3: 4.55561
• Sterimol/B4: 7.4639
• Sterimol/L: 18.5906

Surface and Volume Properties

• Accessible surface: 635.399
• Positive charged surface: 483.73
• Negative charged surface: 151.669
• Volume: 318.25
• Hydrophobic surface: 306.866
• Hydrophilic surface: 328.533

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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