ANALYTICONDISCOVERY-ZINC05433670

MMsINC code: MMs00037478

• Type: Neutral
• Formula: C₂₄H₂₇N₇O₅
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)Nc1ccc(cc1)C(=O)C)C(=O)c1nccnc1
• InChI: InChI=1/C24H27N7O5/c1-15(32)16-4-6-17(7-5-16)28-24(36)30-11-12-31(23(35)19-13-25-9-10-26-19)20(14-30)22(34)29-18-3-2-8-27-21(18)33/h4-7,9-10,13,18,20H,2-3,8,11-12,14H2,1H3,(H,27,33)(H,28,36)(H,29,34)/t18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=214.56 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.524 g/mol
• logS: -2.15195
• SlogP: 0.4325
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365324
• Sterimol/B1: 3.43596
• Sterimol/B2: 3.48019
• Sterimol/B3: 3.94164
• Sterimol/B4: 11.7824
• Sterimol/L: 19.5396

Surface and Volume Properties

• Accessible surface: 773.046
• Positive charged surface: 566.561
• Negative charged surface: 206.485
• Volume: 443.125
• Hydrophobic surface: 570.349
• Hydrophilic surface: 202.697

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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