COMGENEX-ZINC06690421

MMsINC code: MMs01185784

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)CCC)Cc1ccccc1
• InChI: InChI=1/C24H29N3O3/c1-4-8-22(28)25-20(13-17-9-6-5-7-10-17)23-26-19-14-18(24(29)30)11-12-21(19)27(23)15-16(2)3/h5-7,9-12,14,16,20H,4,8,13,15H2,1-3H3,(H,25,28)(H,29,30)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=65.5181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.514 g/mol
• logS: -4.93041
• SlogP: 4.95247
• Reactive groups: 0

Topological Properties

• Globularity: 0.104442
• Sterimol/B1: 2.2479
• Sterimol/B2: 2.71744
• Sterimol/B3: 5.50269
• Sterimol/B4: 9.39287
• Sterimol/L: 17.5326

Surface and Volume Properties

• Accessible surface: 680.195
• Positive charged surface: 441.195
• Negative charged surface: 239
• Volume: 408
• Hydrophobic surface: 484.703
• Hydrophilic surface: 195.492

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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