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PUBCHEM-ZINC03874046

 MMsINC code: MMs03082144
Type: Neutral
Formula: C29H36N4
SMILES:   n1(cc(c2c1cccc2)Cc1c2c(n(c1)CN1CCCCC1)cccc2)CN1CCCCC1
InChI:   InChI=1/C29H36N4/c1-7-15-30(16-8-1)22-32-20-24(26-11-3-5-13-28(26)32)19-25-21-33(23-31-17-9-2-10-18-31)29-14-6-4-12-27(25)29/h3-6,11-14,20-21H,1-2,7-10,15-19,22-23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.635 g/mol  logS: -4.27071  SlogP: 6.60637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506291  Sterimol/B1: 2.47895  Sterimol/B2: 2.93931  Sterimol/B3: 4.87523
  Sterimol/B4: 10.1442  Sterimol/L: 20.6165 
 
 Surface and Volume Properties
  Accessible surface: 758.988  Positive charged surface: 554.707  Negative charged surface: 195.653  Volume: 463.75
  Hydrophobic surface: 722.133  Hydrophilic surface: 36.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.