OTAVA-ZINC01167462

MMsINC code: MMs02559267

• Type: Neutral
• Formula: C₂₄H₂₂N₄O₆
• SMILES: O(C)c1ccc(cc1)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C24H22N4O6/c1-34-19-8-6-16(7-9-19)22(29)20-21(17-4-2-5-18(14-17)28(32)33)27(24(31)23(20)30)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,21,30H,3,11-12H2,1H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=109.859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.462 g/mol
• logS: -5.19755
• SlogP: 3.8304
• Reactive groups: 1

Topological Properties

• Globularity: 0.14167
• Sterimol/B1: 2.03537
• Sterimol/B2: 5.48066
• Sterimol/B3: 7.12466
• Sterimol/B4: 7.19751
• Sterimol/L: 18.3995

Surface and Volume Properties

• Accessible surface: 719.474
• Positive charged surface: 444.649
• Negative charged surface: 274.824
• Volume: 416.25
• Hydrophobic surface: 487.248
• Hydrophilic surface: 232.226

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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