COMGENEX-ZINC06690368

MMsINC code: MMs01185715

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₄
• SMILES: O1CCCC1Cn1c2c(nc1CCNC(=O)NCCC)cc(cc2)C(O)=O
• InChI: InChI=1/C19H26N4O4/c1-2-8-20-19(26)21-9-7-17-22-15-11-13(18(24)25)5-6-16(15)23(17)12-14-4-3-10-27-14/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,24,25)(H2,20,21,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=14.9665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.441 g/mol
• logS: -2.77263
• SlogP: 2.43157
• Reactive groups: 1

Topological Properties

• Globularity: 0.0384519
• Sterimol/B1: 2.53237
• Sterimol/B2: 4.33513
• Sterimol/B3: 5.90925
• Sterimol/B4: 7.61258
• Sterimol/L: 20.2716

Surface and Volume Properties

• Accessible surface: 685.411
• Positive charged surface: 499.334
• Negative charged surface: 186.078
• Volume: 360.375
• Hydrophobic surface: 466.042
• Hydrophilic surface: 219.369

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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