ENAMINE-ZINC04513408

MMsINC code: MMs01544377

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₄
• SMILES: O=C1N(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)NC12CCC(CC2)CC
• InChI: InChI=1/C20H25N3O4/c1-3-14-7-9-20(10-8-14)18(26)23(19(27)22-20)12-17(25)21-16-6-4-5-15(11-16)13(2)24/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,21,25)(H,22,27)/t14-,20-

Potential Energy
Epot(MMFF94)=66.9789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.437 g/mol
• logS: -4.84477
• SlogP: 2.7185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670236
• Sterimol/B1: 2.17085
• Sterimol/B2: 3.63319
• Sterimol/B3: 5.15127
• Sterimol/B4: 7.31809
• Sterimol/L: 17.1602

Surface and Volume Properties

• Accessible surface: 631.619
• Positive charged surface: 411.023
• Negative charged surface: 220.596
• Volume: 350.375
• Hydrophobic surface: 445.73
• Hydrophilic surface: 185.889

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