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NCID-ZINC04783482

 MMsINC code: MMs02405926
Type: Neutral
Formula: C22H29NO
SMILES:   OC(C(C1NCCCC1)c1ccccc1)(CCC)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-2-16-22(24,19-13-7-4-8-14-19)21(18-11-5-3-6-12-18)20-15-9-10-17-23-20/h3-8,11-14,20-21,23-24H,2,9-10,15-17H2,1H3/t20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.42512  SlogP: 4.9117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207383  Sterimol/B1: 2.07992  Sterimol/B2: 3.44624  Sterimol/B3: 4.97514
  Sterimol/B4: 11.2999  Sterimol/L: 14.0652 
 
 Surface and Volume Properties
  Accessible surface: 574.001  Positive charged surface: 403.633  Negative charged surface: 170.369  Volume: 347
  Hydrophobic surface: 532.003  Hydrophilic surface: 41.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02405927
NCID-ZINC04783482