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NCID-ZINC01706860

 MMsINC code: MMs02335287
Type: Tautomer
Formula: C22H27N3
SMILES:   n1c2c(ccc1N(CCCN(CC)CC)c1ccccc1)cccc2
InChI:   InChI=1/C22H27N3/c1-3-24(4-2)17-10-18-25(20-12-6-5-7-13-20)22-16-15-19-11-8-9-14-21(19)23-22/h5-9,11-16H,3-4,10,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.479 g/mol  logS: -4.79003  SlogP: 5.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927619  Sterimol/B1: 2.53022  Sterimol/B2: 3.14926  Sterimol/B3: 5.29544
  Sterimol/B4: 9.60273  Sterimol/L: 16.732 
 
 Surface and Volume Properties
  Accessible surface: 644.206  Positive charged surface: 423.746  Negative charged surface: 216.064  Volume: 362.625
  Hydrophobic surface: 580.886  Hydrophilic surface: 63.32
 
 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: 1
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Parent related molecule:


MMs02335286
NCID-ZINC01706860