ANALYTICONDISCOVERY-ZINC03839069

MMsINC code: MMs00026363

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C1N(CC(NC(=O)NCC=C)C1)C(=O)C=C(C)C
• InChI: InChI=1/C23H31N5O4/c1-4-10-25-23(32)26-17-13-19(28(14-17)20(29)11-15(2)3)22(31)27-18(21(24)30)12-16-8-6-5-7-9-16/h4-9,11,17-19H,1,10,12-14H2,2-3H3,(H2,24,30)(H,27,31)(H2,25,26,32)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=77.5612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.532 g/mol
• logS: -3.95528
• SlogP: 0.62007
• Reactive groups: 1

Topological Properties

• Globularity: 0.067121
• Sterimol/B1: 3.02766
• Sterimol/B2: 3.16433
• Sterimol/B3: 4.2229
• Sterimol/B4: 13.2983
• Sterimol/L: 18.3076

Surface and Volume Properties

• Accessible surface: 773.161
• Positive charged surface: 504.941
• Negative charged surface: 268.22
• Volume: 430.375
• Hydrophobic surface: 518.16
• Hydrophilic surface: 255.001

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1