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PUBCHEM-ZINC03689349

 MMsINC code: MMs03043022
Type: Neutral
Formula: C27H32N2O
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cccc3CCCC)c1CCCCN)cccc2
InChI:   InChI=1/C27H32N2O/c1-3-4-10-20-12-9-15-22-23(14-7-8-18-28)26(29-25(20)22)24-17-16-19-11-5-6-13-21(19)27(24)30-2/h5-6,9,11-13,15-17,29H,3-4,7-8,10,14,18,28H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -7.83428  SlogP: 6.62064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205523  Sterimol/B1: 2.09845  Sterimol/B2: 5.61105  Sterimol/B3: 7.89486
  Sterimol/B4: 8.58987  Sterimol/L: 15.3012 
 
 Surface and Volume Properties
  Accessible surface: 737.219  Positive charged surface: 518.634  Negative charged surface: 206.996  Volume: 428.875
  Hydrophobic surface: 630.184  Hydrophilic surface: 107.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03043023
PUBCHEM-ZINC03689349