PUBCHEM-ZINC05502713

MMsINC code: MMs03289699

• Type: Neutral
• Formula: C₁₇H₂₄N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)NC
• InChI: InChI=1/C17H24N6O4/c1-18-16(26)13-3-2-6-23(13)17(27)12(7-10-8-19-9-20-10)22-15(25)11-4-5-14(24)21-11/h8-9,11-13H,2-7H2,1H3,(H,18,26)(H,19,20)(H,21,24)(H,22,25)/t11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=98.3264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.417 g/mol
• logS: -1.54625
• SlogP: -1.54743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809823
• Sterimol/B1: 2.00546
• Sterimol/B2: 3.17805
• Sterimol/B3: 4.40962
• Sterimol/B4: 8.64822
• Sterimol/L: 15.6688

Surface and Volume Properties

• Accessible surface: 611.559
• Positive charged surface: 469.807
• Negative charged surface: 141.752
• Volume: 346.375
• Hydrophobic surface: 419.871
• Hydrophilic surface: 191.688

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1