SIAL-ZINC04545897

MMsINC code: MMs03921993

• Type: Neutral
• Formula: C₁₉H₂₉N₇O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)CNC(=O)CN)C(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=64.0682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.484 g/mol
• logS: -1.98695
• SlogP: -2.67296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554999
• Sterimol/B1: 2.84559
• Sterimol/B2: 4.27682
• Sterimol/B3: 5.37396
• Sterimol/B4: 8.90092
• Sterimol/L: 21.2545

Surface and Volume Properties

• Accessible surface: 760.755
• Positive charged surface: 530.123
• Negative charged surface: 230.632
• Volume: 409
• Hydrophobic surface: 303.811
• Hydrophilic surface: 456.944

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0