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PUBCHEM-ZINC01996636

 MMsINC code: MMs02839562
Type: Neutral
Formula: C23H25NO3
SMILES:   O(C(=O)\C(=C/c1ccccc1)\c1ccc(O)cc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C23H25NO3/c1-24-18-9-10-19(24)15-21(14-18)27-23(26)22(13-16-5-3-2-4-6-16)17-7-11-20(25)12-8-17/h2-8,11-13,18-19,21,25H,9-10,14-15H2,1H3/b22-13+/t18-,19+,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -4.69062  SlogP: 4.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107762  Sterimol/B1: 2.91675  Sterimol/B2: 4.86827  Sterimol/B3: 5.04249
  Sterimol/B4: 5.94566  Sterimol/L: 15.881 
 
 Surface and Volume Properties
  Accessible surface: 586.772  Positive charged surface: 407.906  Negative charged surface: 178.866  Volume: 361.25
  Hydrophobic surface: 504.06  Hydrophilic surface: 82.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02839563
PUBCHEM-ZINC01996636