COMGENEX-ZINC06690014

MMsINC code: MMs01185243

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₄
• SMILES: O1CCCC1Cn1c2c(nc1C(NC(=O)NC(C)C)C)cc(cc2)C(O)=O
• InChI: InChI=1/C19H26N4O4/c1-11(2)20-19(26)21-12(3)17-22-15-9-13(18(24)25)6-7-16(15)23(17)10-14-5-4-8-27-14/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,24,25)(H2,20,21,26)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=13.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.441 g/mol
• logS: -3.16381
• SlogP: 3.044
• Reactive groups: 1

Topological Properties

• Globularity: 0.138398
• Sterimol/B1: 4.67042
• Sterimol/B2: 4.6839
• Sterimol/B3: 5.37142
• Sterimol/B4: 7.73494
• Sterimol/L: 17.314

Surface and Volume Properties

• Accessible surface: 666.806
• Positive charged surface: 463.915
• Negative charged surface: 202.892
• Volume: 360.625
• Hydrophobic surface: 435.341
• Hydrophilic surface: 231.465

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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