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PUBCHEM-ZINC03685962

 MMsINC code: MMs03041338
Type: Neutral
Formula: C27H32N2O
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)CCCC)c1CCCCN)cccc2
InChI:   InChI=1/C27H32N2O/c1-3-4-9-19-13-16-25-24(18-19)22(12-7-8-17-28)26(29-25)23-15-14-20-10-5-6-11-21(20)27(23)30-2/h5-6,10-11,13-16,18,29H,3-4,7-9,12,17,28H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -8.14773  SlogP: 6.62064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744757  Sterimol/B1: 3.16612  Sterimol/B2: 4.9693  Sterimol/B3: 5.84511
  Sterimol/B4: 7.57324  Sterimol/L: 20.279 
 
 Surface and Volume Properties
  Accessible surface: 737.175  Positive charged surface: 522.828  Negative charged surface: 202.154  Volume: 427.5
  Hydrophobic surface: 618.343  Hydrophilic surface: 118.832
 
 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


MMs03041339
PUBCHEM-ZINC03685962