CHEMBLOCK-ZINC04623606

MMsINC code: MMs00563879

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₃
• SMILES: OC(=O)CCNC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1ncccc1
• InChI: InChI=1/C21H21N3O3/c25-19(26)9-11-23-21(27)13-7-8-17-16(12-13)14-4-3-5-15(14)20(24-17)18-6-1-2-10-22-18/h1-4,6-8,10,12,14-15,20,24H,5,9,11H2,(H,23,27)(H,25,26)/t14-,15+,20-/m0/s1

Potential Energy
Epot(MMFF94)=98.1069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.417 g/mol
• logS: -2.53925
• SlogP: 3.2081
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766107
• Sterimol/B1: 2.19295
• Sterimol/B2: 2.28133
• Sterimol/B3: 5.41165
• Sterimol/B4: 6.4118
• Sterimol/L: 19.5437

Surface and Volume Properties

• Accessible surface: 602.286
• Positive charged surface: 405.898
• Negative charged surface: 196.388
• Volume: 340.375
• Hydrophobic surface: 411.507
• Hydrophilic surface: 190.779

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