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PUBCHEM-ZINC02033870

 MMsINC code: MMs02860260
Type: Neutral
Formula: C23H29NO
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)C1CC2N(C(C1)CCC2)C
InChI:   InChI=1/C23H29NO/c1-17-11-13-19(14-12-17)23(18-7-4-3-5-8-18)25-22-15-20-9-6-10-21(16-22)24(20)2/h3-5,7-8,11-14,20-23H,6,9-10,15-16H2,1-2H3/t20-,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2371 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: 0.162616  Sterimol/B1: 2.48008  Sterimol/B2: 3.53895  Sterimol/B3: 4.55987
  Sterimol/B4: 8.55449  Sterimol/L: 15.516 
 
 Surface and Volume Properties
  Accessible surface: 593.427  Positive charged surface: 415.285  Negative charged surface: 178.142  Volume: 359.25
  Hydrophobic surface: 589.86  Hydrophilic surface: 3.567
 
 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


MMs02860261
PUBCHEM-ZINC02033870