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PUBCHEM-ZINC04097845

 MMsINC code: MMs03090636
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1C23N4CCC25C(N(c2c5cccc2)C(=O)C)CCC3(CCC4)CC1
InChI:   InChI=1/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.27469  SlogP: 3.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33833  Sterimol/B1: 1.99971  Sterimol/B2: 4.26428  Sterimol/B3: 5.1084
  Sterimol/B4: 8.98228  Sterimol/L: 12.599 
 
 Surface and Volume Properties
  Accessible surface: 509.402  Positive charged surface: 370.48  Negative charged surface: 138.922  Volume: 329.125
  Hydrophobic surface: 471.927  Hydrophilic surface: 37.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.