COMGENEX-ZINC06690095

MMsINC code: MMs01185342

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)C1CC1)C(NC(=O)NCCC)Cc1ccccc1
• InChI: InChI=1/C23H26N4O3/c1-2-12-24-23(30)26-19(13-15-6-4-3-5-7-15)21-25-18-14-16(22(28)29)8-11-20(18)27(21)17-9-10-17/h3-8,11,14,17,19H,2,9-10,12-13H2,1H3,(H,28,29)(H2,24,26,30)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=48.2405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.486 g/mol
• logS: -4.39789
• SlogP: 4.25337
• Reactive groups: 1

Topological Properties

• Globularity: 0.136309
• Sterimol/B1: 2.47587
• Sterimol/B2: 3.63024
• Sterimol/B3: 5.35662
• Sterimol/B4: 8.98131
• Sterimol/L: 18.3144

Surface and Volume Properties

• Accessible surface: 687.93
• Positive charged surface: 449.453
• Negative charged surface: 238.477
• Volume: 395.875
• Hydrophobic surface: 483.77
• Hydrophilic surface: 204.16

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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