ANALYTICONDISCOVERY-ZINC03838493

MMsINC code: MMs00025939

• Type: Neutral
• Formula: C₂₃H₃₄N₆O₄
• SMILES: O=C(N1CCCC1C(=O)N)C1N(CCC1NC(=O)NC1CCCCC1)C(=O)c1n(ccc1)C
• InChI: InChI=1/C23H34N6O4/c1-27-12-5-10-18(27)21(31)29-14-11-16(26-23(33)25-15-7-3-2-4-8-15)19(29)22(32)28-13-6-9-17(28)20(24)30/h5,10,12,15-17,19H,2-4,6-9,11,13-14H2,1H3,(H2,24,30)(H2,25,26,33)/t16-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=92.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.563 g/mol
• logS: -2.64823
• SlogP: 1.0756
• Reactive groups: 1

Topological Properties

• Globularity: 0.071188
• Sterimol/B1: 2.494
• Sterimol/B2: 5.00531
• Sterimol/B3: 5.40633
• Sterimol/B4: 7.36354
• Sterimol/L: 19.4869

Surface and Volume Properties

• Accessible surface: 742.096
• Positive charged surface: 552.969
• Negative charged surface: 189.127
• Volume: 438.375
• Hydrophobic surface: 556.907
• Hydrophilic surface: 185.189

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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