COMGENEX-ZINC04371828

MMsINC code: MMs01133191

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₂
• SMILES: O=C(NCCC)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1
• InChI: InChI=1/C24H31N3O2/c1-2-15-25-24(29)21-18-20(12-13-22(21)27-16-7-4-8-17-27)26-23(28)14-11-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,18H,2,4,7-8,11,14-17H2,1H3,(H,25,29)(H,26,28)

Potential Energy
Epot(MMFF94)=128.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.531 g/mol
• logS: -4.65493
• SlogP: 4.38797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418204
• Sterimol/B1: 2.49603
• Sterimol/B2: 3.59288
• Sterimol/B3: 3.8218
• Sterimol/B4: 11.883
• Sterimol/L: 19.7565

Surface and Volume Properties

• Accessible surface: 740.382
• Positive charged surface: 527.194
• Negative charged surface: 213.188
• Volume: 404
• Hydrophobic surface: 640.988
• Hydrophilic surface: 99.394

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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