ENAMINE-ZINC04828106

MMsINC code: MMs01553983

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄
• SMILES: O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C19H23N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h6-9,13,16H,2-5,10,12H2,1H3,(H,21,23)(H,22,24)/t13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=70.6819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.41 g/mol
• logS: -4.07347
• SlogP: 2.39048
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402889
• Sterimol/B1: 2.08621
• Sterimol/B2: 2.44548
• Sterimol/B3: 5.37636
• Sterimol/B4: 5.48437
• Sterimol/L: 21.3776

Surface and Volume Properties

• Accessible surface: 653.001
• Positive charged surface: 428.278
• Negative charged surface: 224.723
• Volume: 345.125
• Hydrophobic surface: 436.785
• Hydrophilic surface: 216.216

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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