ANALYTICONDISCOVERY-ZINC05397635

MMsINC code: MMs00036061

• Type: Neutral
• Formula: C₂₄H₂₉N₇O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)c1nccnc1
• InChI: InChI=1/C24H29N7O4/c1-29(2)17-7-5-16(6-8-17)23(34)30-12-13-31(24(35)19-14-25-10-11-26-19)20(15-30)22(33)28-18-4-3-9-27-21(18)32/h5-8,10-11,14,18,20H,3-4,9,12-13,15H2,1-2H3,(H,27,32)(H,28,33)/t18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=241.37 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.541 g/mol
• logS: -1.86991
• SlogP: -0.0958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791738
• Sterimol/B1: 2.4791
• Sterimol/B2: 4.75245
• Sterimol/B3: 5.91592
• Sterimol/B4: 8.81102
• Sterimol/L: 18.865

Surface and Volume Properties

• Accessible surface: 763.412
• Positive charged surface: 616.789
• Negative charged surface: 146.623
• Volume: 441.5
• Hydrophobic surface: 605.54
• Hydrophilic surface: 157.872

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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