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CHEMDIV-ZINC06808990

 MMsINC code: MMs01036497
Type: Neutral
Formula: C23H27N5O2
SMILES:   O=C1N(CCC1)CCCNC(=O)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C
InChI:   InChI=1/C23H27N5O2/c1-16-19(14-22(29)24-11-7-13-27-12-6-10-23(27)30)17(2)28-21(25-16)15-20(26-28)18-8-4-3-5-9-18/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -4.1769  SlogP: 3.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296548  Sterimol/B1: 2.41502  Sterimol/B2: 3.81388  Sterimol/B3: 3.87046
  Sterimol/B4: 8.45541  Sterimol/L: 23.2406 
 
 Surface and Volume Properties
  Accessible surface: 739.776  Positive charged surface: 476.05  Negative charged surface: 263.726  Volume: 399.125
  Hydrophobic surface: 630.132  Hydrophilic surface: 109.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.