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CHEMDIV-ZINC06782714

 MMsINC code: MMs01022597
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCC)c1ccc(cc1)CNC(=O)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O2/c1-3-15-27-20-13-11-18(12-14-20)16-24-23(26)10-6-7-19-17-25(2)22-9-5-4-8-21(19)22/h4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.20734  SlogP: 5.23177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224027  Sterimol/B1: 2.75357  Sterimol/B2: 3.66899  Sterimol/B3: 4.51082
  Sterimol/B4: 6.3895  Sterimol/L: 23.3553 
 
 Surface and Volume Properties
  Accessible surface: 726.626  Positive charged surface: 506.047  Negative charged surface: 215.73  Volume: 385
  Hydrophobic surface: 629.291  Hydrophilic surface: 97.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.