COMGENEX-ZINC04382227

MMsINC code: MMs01135751

• Type: Neutral
• Formula: C₂₃H₂₈N₄O
• SMILES: O=C(NCCN1CCCCC1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
• InChI: InChI=1/C23H28N4O/c28-23(24-12-16-26-13-6-2-7-14-26)17-20(19-9-3-1-4-10-19)21-18-25-22-11-5-8-15-27(21)22/h1,3-5,8-11,15,18,20H,2,6-7,12-14,16-17H2,(H,24,28)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=69.2385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.504 g/mol
• logS: -3.15266
• SlogP: 3.5047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828365
• Sterimol/B1: 2.5629
• Sterimol/B2: 4.15279
• Sterimol/B3: 4.41134
• Sterimol/B4: 8.24193
• Sterimol/L: 19.6488

Surface and Volume Properties

• Accessible surface: 683.026
• Positive charged surface: 477.821
• Negative charged surface: 205.205
• Volume: 385
• Hydrophobic surface: 625.75
• Hydrophilic surface: 57.276

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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