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CHEMDIV-ZINC06772889

 MMsINC code: MMs01020512
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(N1CCn2c(ccc2)C1CCC)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C26H29N5O/c1-5-7-23-22-8-6-13-29(22)14-15-30(23)26(32)21-16-18(3)27-25-24(21)19(4)28-31(25)20-11-9-17(2)10-12-20/h6,8-13,16,23H,5,7,14-15H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -5.95632  SlogP: 5.50636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731056  Sterimol/B1: 2.46453  Sterimol/B2: 2.90894  Sterimol/B3: 6.52416
  Sterimol/B4: 7.8169  Sterimol/L: 20.0852 
 
 Surface and Volume Properties
  Accessible surface: 703.675  Positive charged surface: 454.905  Negative charged surface: 243.823  Volume: 427.75
  Hydrophobic surface: 641.936  Hydrophilic surface: 61.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.