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COMGENEX-ZINC04755808

 MMsINC code: MMs01158198
Type: Neutral
Formula: C25H32N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)CC(c1ccccc1C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H32N4O2/c1-19-7-3-4-9-21(19)22(23-18-27-25-20(2)8-5-12-29(23)25)17-24(30)26-10-6-11-28-13-15-31-16-14-28/h3-5,7-9,12,18,22H,6,10-11,13-17H2,1-2H3,(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -3.38263  SlogP: 3.43962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807663  Sterimol/B1: 2.14081  Sterimol/B2: 4.65  Sterimol/B3: 6.58933
  Sterimol/B4: 7.69742  Sterimol/L: 20.8687 
 
 Surface and Volume Properties
  Accessible surface: 752.106  Positive charged surface: 554.726  Negative charged surface: 197.38  Volume: 427.625
  Hydrophobic surface: 691.042  Hydrophilic surface: 61.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01158199
COMGENEX-ZINC04755808