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CHEMBRIDGE-ZINC00762937

 MMsINC code: MMs00644400
Type: Neutral
Formula: C28H31N5O
SMILES:   O=C(N(CC)CC)N1CCN(CC1)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C28H31N5O/c1-3-31(4-2)28(34)33-17-15-32(16-18-33)24-11-9-23(10-12-24)30-26-13-14-29-27-20-22-8-6-5-7-21(22)19-25(26)27/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.59 g/mol  logS: -6.0041  SlogP: 5.7154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177411  Sterimol/B1: 3.0113  Sterimol/B2: 4.1854  Sterimol/B3: 4.44015
  Sterimol/B4: 5.28359  Sterimol/L: 24.4293 
 
 Surface and Volume Properties
  Accessible surface: 761.402  Positive charged surface: 504.549  Negative charged surface: 238.333  Volume: 450.625
  Hydrophobic surface: 653.341  Hydrophilic surface: 108.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.