COMGENEX-ZINC06871833

MMsINC code: MMs01218832

• Type: Neutral
• Formula: C₂₄H₃₃N₃O₄
• SMILES: O(C)c1cc2c(cc1OC)CCN(Cc1ccc(OC)cc1)C2C(NC(=O)NCC)C
• InChI: InChI=1/C24H33N3O4/c1-6-25-24(28)26-16(2)23-20-14-22(31-5)21(30-4)13-18(20)11-12-27(23)15-17-7-9-19(29-3)10-8-17/h7-10,13-14,16,23H,6,11-12,15H2,1-5H3,(H2,25,26,28)/t16-,23-/m1/s1

Potential Energy
Epot(MMFF94)=128.376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.545 g/mol
• logS: -4.02745
• SlogP: 3.88127
• Reactive groups: 1

Topological Properties

• Globularity: 0.0962869
• Sterimol/B1: 2.4394
• Sterimol/B2: 3.63886
• Sterimol/B3: 4.20371
• Sterimol/B4: 12.5455
• Sterimol/L: 16.9036

Surface and Volume Properties

• Accessible surface: 742.341
• Positive charged surface: 573.018
• Negative charged surface: 169.324
• Volume: 425.875
• Hydrophobic surface: 622.219
• Hydrophilic surface: 120.122

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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