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PUBCHEM-ZINC03689767

 MMsINC code: MMs03043249
Type: Neutral
Formula: C26H29N3
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H29N3/c1-29(2)22-14-11-20(12-15-22)26-23(10-6-7-17-27)24-18-21(13-16-25(24)28-26)19-8-4-3-5-9-19/h3-5,8-9,11-16,18,28H,6-7,10,17,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.539 g/mol  logS: -6.55368  SlogP: 5.84927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512709  Sterimol/B1: 2.50885  Sterimol/B2: 4.23231  Sterimol/B3: 4.67771
  Sterimol/B4: 8.94081  Sterimol/L: 19.8663 
 
 Surface and Volume Properties
  Accessible surface: 710.488  Positive charged surface: 490.831  Negative charged surface: 203.253  Volume: 408.75
  Hydrophobic surface: 620.266  Hydrophilic surface: 90.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03043250
PUBCHEM-ZINC03689767