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CHEMDIV-ZINC04711831

 MMsINC code: MMs00943321
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(CCCC)c1ccc(cc1)C(NC(=O)C1N(Cc2ccc(cc2)C)C(=O)CC1)C
InChI:   InChI=1/C25H32N2O3/c1-4-5-16-30-22-12-10-21(11-13-22)19(3)26-25(29)23-14-15-24(28)27(23)17-20-8-6-18(2)7-9-20/h6-13,19,23H,4-5,14-17H2,1-3H3,(H,26,29)/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.49373  SlogP: 4.90422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058141  Sterimol/B1: 3.83996  Sterimol/B2: 4.02794  Sterimol/B3: 5.24164
  Sterimol/B4: 8.66794  Sterimol/L: 21.2615 
 
 Surface and Volume Properties
  Accessible surface: 762.653  Positive charged surface: 499.184  Negative charged surface: 263.468  Volume: 424.125
  Hydrophobic surface: 650.784  Hydrophilic surface: 111.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.