COMGENEX-ZINC05095896

MMsINC code: MMs01174070

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₂
• SMILES: o1cccc1-c1nn(c(c1)C(=O)NCCCN1CCCCC1C)-c1cc(ccc1)C
• InChI: InChI=1/C24H30N4O2/c1-18-8-5-10-20(16-18)28-22(17-21(26-28)23-11-6-15-30-23)24(29)25-12-7-14-27-13-4-3-9-19(27)2/h5-6,8,10-11,15-17,19H,3-4,7,9,12-14H2,1-2H3,(H,25,29)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=66.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.53 g/mol
• logS: -5.45541
• SlogP: 4.43502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381472
• Sterimol/B1: 2.37971
• Sterimol/B2: 3.04738
• Sterimol/B3: 5.15826
• Sterimol/B4: 11.6974
• Sterimol/L: 19.1779

Surface and Volume Properties

• Accessible surface: 755.125
• Positive charged surface: 492.867
• Negative charged surface: 262.258
• Volume: 411.875
• Hydrophobic surface: 675.97
• Hydrophilic surface: 79.155

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