COMGENEX-ZINC06696990

MMsINC code: MMs01188953

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₄
• SMILES: O1CCCC1Cn1c2c(nc1C(NC(=O)C)C)cc(cc2)C(O)=O
• InChI: InChI=1/C17H21N3O4/c1-10(18-11(2)21)16-19-14-8-12(17(22)23)5-6-15(14)20(16)9-13-4-3-7-24-13/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,18,21)(H,22,23)/t10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=36.9444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.372 g/mol
• logS: -2.67553
• SlogP: 2.4725
• Reactive groups: 0

Topological Properties

• Globularity: 0.14013
• Sterimol/B1: 2.25605
• Sterimol/B2: 3.81981
• Sterimol/B3: 6.18923
• Sterimol/B4: 7.8069
• Sterimol/L: 15.1488

Surface and Volume Properties

• Accessible surface: 576.04
• Positive charged surface: 385.057
• Negative charged surface: 190.983
• Volume: 312.625
• Hydrophobic surface: 405.884
• Hydrophilic surface: 170.156

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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