ANALYTICONDISCOVERY-ZINC05397353

MMsINC code: MMs00036011

• Type: Neutral
• Formula: C₂₅H₃₀N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C25H30N6O4/c1-29(2)19-9-7-17(8-10-19)25(35)31-14-13-30(24(34)18-5-3-11-26-15-18)16-21(31)23(33)28-20-6-4-12-27-22(20)32/h3,5,7-11,15,20-21H,4,6,12-14,16H2,1-2H3,(H,27,32)(H,28,33)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=222.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.553 g/mol
• logS: -2.97513
• SlogP: 0.5092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661635
• Sterimol/B1: 2.53072
• Sterimol/B2: 4.6101
• Sterimol/B3: 6.29046
• Sterimol/B4: 7.96975
• Sterimol/L: 18.2647

Surface and Volume Properties

• Accessible surface: 754.225
• Positive charged surface: 585.321
• Negative charged surface: 168.904
• Volume: 447.75
• Hydrophobic surface: 607.798
• Hydrophilic surface: 146.427

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0