ENAMINE-ZINC02657545

MMsINC code: MMs01280003

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₄
• SMILES: O(CC)c1cc(NC(=O)CN(CC(=O)NC2CCCc3c2cccc3)C)ccc1OCC
• InChI: InChI=1/C25H33N3O4/c1-4-31-22-14-13-19(15-23(22)32-5-2)26-24(29)16-28(3)17-25(30)27-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,13-15,21H,4-5,8,10,12,16-17H2,1-3H3,(H,26,29)(H,27,30)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=154.215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.556 g/mol
• logS: -5.08137
• SlogP: 3.64357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0536183
• Sterimol/B1: 2.571
• Sterimol/B2: 4.76913
• Sterimol/B3: 5.31338
• Sterimol/B4: 9.32718
• Sterimol/L: 21.7934

Surface and Volume Properties

• Accessible surface: 791.156
• Positive charged surface: 582.385
• Negative charged surface: 208.771
• Volume: 439.125
• Hydrophobic surface: 659.179
• Hydrophilic surface: 131.977

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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