COMGENEX-ZINC00735205

MMsINC code: MMs01125711

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₂
• SMILES: O=C(NC(CC)C)c1cc(NC(=O)C2CCCCC2)ccc1N1CCc2c(C1)cccc2
• InChI: InChI=1/C27H35N3O2/c1-3-19(2)28-27(32)24-17-23(29-26(31)21-10-5-4-6-11-21)13-14-25(24)30-16-15-20-9-7-8-12-22(20)18-30/h7-9,12-14,17,19,21H,3-6,10-11,15-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=150.809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.596 g/mol
• logS: -6.32299
• SlogP: 5.56277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728637
• Sterimol/B1: 2.44125
• Sterimol/B2: 2.54102
• Sterimol/B3: 5.85326
• Sterimol/B4: 9.6696
• Sterimol/L: 20.3286

Surface and Volume Properties

• Accessible surface: 770.804
• Positive charged surface: 547.801
• Negative charged surface: 223.003
• Volume: 448.25
• Hydrophobic surface: 672.38
• Hydrophilic surface: 98.424

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1