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COMGENEX-ZINC04460960

 MMsINC code: MMs01140680
Type: Neutral
Formula: C25H29FN4O
SMILES:   Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C25H29FN4O/c1-18-10-11-23(19(2)16-18)30-24(17-22(28-30)20-8-4-5-9-21(20)26)25(31)27-12-15-29-13-6-3-7-14-29/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.532 g/mol  logS: -5.81443  SlogP: 4.51094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449453  Sterimol/B1: 2.34647  Sterimol/B2: 3.33407  Sterimol/B3: 4.7075
  Sterimol/B4: 9.40233  Sterimol/L: 20.289 
 
 Surface and Volume Properties
  Accessible surface: 699.801  Positive charged surface: 458.335  Negative charged surface: 241.466  Volume: 418.375
  Hydrophobic surface: 649.587  Hydrophilic surface: 50.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01140681
COMGENEX-ZINC04460960