PUBCHEM-ZINC06136152

MMsINC code: MMs03556493

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₃
• SMILES: O(CCCNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CC1)\C#N)C
• InChI: InChI=1/C21H24N4O3/c1-28-10-4-9-23-20(26)14-25-13-16(18-5-2-3-6-19(18)25)11-15(12-22)21(27)24-17-7-8-17/h2-3,5-6,11,13,17H,4,7-10,14H2,1H3,(H,23,26)(H,24,27)/b15-11-

Potential Energy
Epot(MMFF94)=74.4659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.448 g/mol
• logS: -3.67706
• SlogP: 2.24598
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683793
• Sterimol/B1: 4.22131
• Sterimol/B2: 4.4056
• Sterimol/B3: 4.90233
• Sterimol/B4: 9.0958
• Sterimol/L: 19.6211

Surface and Volume Properties

• Accessible surface: 719.319
• Positive charged surface: 495.591
• Negative charged surface: 219.632
• Volume: 376.625
• Hydrophobic surface: 527.171
• Hydrophilic surface: 192.148

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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