ANALYTICONDISCOVERY-ZINC03839153

MMsINC code: MMs00026417

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C1N(CCC1NC(=O)NCC=C)C(=O)C=C(C)C
• InChI: InChI=1/C23H31N5O4/c1-4-11-25-23(32)27-17-10-12-28(19(29)13-15(2)3)20(17)22(31)26-18(21(24)30)14-16-8-6-5-7-9-16/h4-9,13,17-18,20H,1,10-12,14H2,2-3H3,(H2,24,30)(H,26,31)(H2,25,27,32)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=84.6967 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: 0.0937722
• Sterimol/B1: 3.08344
• Sterimol/B2: 5.23713
• Sterimol/B3: 6.02963
• Sterimol/B4: 6.83766
• Sterimol/L: 18.1169

Surface and Volume Properties

• Accessible surface: 719.858
• Positive charged surface: 464.729
• Negative charged surface: 255.129
• Volume: 432.5
• Hydrophobic surface: 491.513
• Hydrophilic surface: 228.345

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