NCID-ZINC05011516

MMsINC code: MMs02427748

• Type: Neutral
• Formula: C₂₁H₂₇N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)CC)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H27N7O6/c1-2-28-13(10-24-17-16(28)19(32)27-21(22)26-17)9-23-12-5-3-11(4-6-12)18(31)25-14(20(33)34)7-8-15(29)30/h3-6,13-14,23H,2,7-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=96.7679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.49 g/mol
• logS: -2.9873
• SlogP: -0.9464
• Reactive groups: 0

Topological Properties

• Globularity: 0.109635
• Sterimol/B1: 2.45313
• Sterimol/B2: 3.41678
• Sterimol/B3: 6.16214
• Sterimol/B4: 7.98275
• Sterimol/L: 18.2334

Surface and Volume Properties

• Accessible surface: 756.728
• Positive charged surface: 505.879
• Negative charged surface: 250.849
• Volume: 418.625
• Hydrophobic surface: 319.456
• Hydrophilic surface: 437.272

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• 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