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PUBCHEM-ZINC05032481

 MMsINC code: MMs03191081
Type: Neutral
Formula: C27H28N2
SMILES:   n12c3C(N(CCC1)Cc1cc4c(cc1)cccc4)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C27H28N2/c1-19-10-13-25-24(16-19)23-8-4-9-26-27(23)29(25)15-5-14-28(26)18-20-11-12-21-6-2-3-7-22(21)17-20/h2-3,6-7,10-13,16-17,26H,4-5,8-9,14-15,18H2,1H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.535 g/mol  logS: -6.65088  SlogP: 7.01449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172384  Sterimol/B1: 2.55971  Sterimol/B2: 3.55927  Sterimol/B3: 5.96848
  Sterimol/B4: 7.43588  Sterimol/L: 17.725 
 
 Surface and Volume Properties
  Accessible surface: 654.204  Positive charged surface: 419.313  Negative charged surface: 218.163  Volume: 396
  Hydrophobic surface: 645.92  Hydrophilic surface: 8.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03191082
PUBCHEM-ZINC05032481