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CHEMDIV-ZINC06772756

 MMsINC code: MMs01020357
Type: Neutral
Formula: C25H31N5O
SMILES:   O=C(N1CCN(CC1)C1CCCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C25H31N5O/c1-18-17-22(23-19(2)27-30(24(23)26-18)21-11-7-4-8-12-21)25(31)29-15-13-28(14-16-29)20-9-5-3-6-10-20/h4,7-8,11-12,17,20H,3,5-6,9-10,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.557 g/mol  logS: -5.54918  SlogP: 4.12784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152153  Sterimol/B1: 2.32162  Sterimol/B2: 2.48034  Sterimol/B3: 8.01718
  Sterimol/B4: 8.51579  Sterimol/L: 18.4884 
 
 Surface and Volume Properties
  Accessible surface: 706.69  Positive charged surface: 492.475  Negative charged surface: 210.461  Volume: 420.875
  Hydrophobic surface: 668.571  Hydrophilic surface: 38.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01020358
CHEMDIV-ZINC06772756