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CHEMBRIDGE-ZINC04133145

 MMsINC code: MMs00762609
Type: Ionized
Formula: C27H28NO+
SMILES:   OC1(C#Cc2ccccc2)C(C)C([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H27NO/c1-20-25(23-14-8-4-9-15-23)28-26(24-16-10-5-11-17-24)21(2)27(20,29)19-18-22-12-6-3-7-13-22/h3-17,20-21,25-26,28-29H,1-2H3/p+1/t20-,21-,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.527 g/mol  logS: -6.31841  SlogP: 4.29201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22687  Sterimol/B1: 3.03706  Sterimol/B2: 3.30453  Sterimol/B3: 6.17461
  Sterimol/B4: 10.5742  Sterimol/L: 16.0191 
 
 Surface and Volume Properties
  Accessible surface: 678.335  Positive charged surface: 400.698  Negative charged surface: 277.637  Volume: 415.5
  Hydrophobic surface: 603.306  Hydrophilic surface: 75.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00762608
CHEMBRIDGE-ZINC04133145