ASINEX-ZINC00894217

MMsINC code: MMs00210806

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₃
• SMILES: O=C(N\C(=C/c1ccccc1)\C(=O)N1CCCCC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C23H25N3O3/c1-17(27)24-20-12-10-19(11-13-20)22(28)25-21(16-18-8-4-2-5-9-18)23(29)26-14-6-3-7-15-26/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,24,27)(H,25,28)/b21-16+

Potential Energy
Epot(MMFF94)=122.619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.471 g/mol
• logS: -4.90046
• SlogP: 3.4284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647684
• Sterimol/B1: 4.01168
• Sterimol/B2: 4.14709
• Sterimol/B3: 4.38406
• Sterimol/B4: 6.47505
• Sterimol/L: 19.3076

Surface and Volume Properties

• Accessible surface: 664.017
• Positive charged surface: 427.398
• Negative charged surface: 236.619
• Volume: 382.5
• Hydrophobic surface: 571.506
• Hydrophilic surface: 92.511

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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