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PUBCHEM-ZINC02033875

 MMsINC code: MMs02860264
Type: Neutral
Formula: C23H29NO
SMILES:   O(C(c1ccccc1C)c1ccccc1)C1CC2N(C(C1)CCC2)C
InChI:   InChI=1/C23H29NO/c1-17-9-6-7-14-22(17)23(18-10-4-3-5-11-18)25-21-15-19-12-8-13-20(16-21)24(19)2/h3-7,9-11,14,19-21,23H,8,12-13,15-16H2,1-2H3/t19-,20+,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.94732  SlogP: 5.21182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274717  Sterimol/B1: 2.37056  Sterimol/B2: 4.53913  Sterimol/B3: 6.29806
  Sterimol/B4: 6.47565  Sterimol/L: 13.6367 
 
 Surface and Volume Properties
  Accessible surface: 575.28  Positive charged surface: 408.892  Negative charged surface: 166.388  Volume: 359.75
  Hydrophobic surface: 572.266  Hydrophilic surface: 3.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02860265
PUBCHEM-ZINC02033875