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PUBCHEM-ZINC03689800

 MMsINC code: MMs03043265
Type: Neutral
Formula: C26H29N3
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1cc(N(C)C)ccc1
InChI:   InChI=1/C26H29N3/c1-29(2)22-12-8-11-21(17-22)26-23(13-6-7-16-27)24-18-20(14-15-25(24)28-26)19-9-4-3-5-10-19/h3-5,8-12,14-15,17-18,28H,6-7,13,16,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.194 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: 0.0676981  Sterimol/B1: 3.66404  Sterimol/B2: 4.41592  Sterimol/B3: 4.89575
  Sterimol/B4: 9.04752  Sterimol/L: 19.3692 
 
 Surface and Volume Properties
  Accessible surface: 717.438  Positive charged surface: 489.589  Negative charged surface: 211.389  Volume: 410.875
  Hydrophobic surface: 629.106  Hydrophilic surface: 88.332
 
 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


MMs03043266
PUBCHEM-ZINC03689800