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COMGENEX-ZINC06837964

 MMsINC code: MMs01216112
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1cc(C)c(cc1)C)N1CCN(CC1)c1nc(nc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H29N5O/c1-17-5-8-21(9-6-17)24-26-20(4)16-23(28-24)29-11-13-30(14-12-29)25(31)27-22-10-7-18(2)19(3)15-22/h5-10,15-16H,11-14H2,1-4H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.82772  SlogP: 4.73138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525921  Sterimol/B1: 2.36028  Sterimol/B2: 3.9418  Sterimol/B3: 5.32797
  Sterimol/B4: 10.5183  Sterimol/L: 20.9178 
 
 Surface and Volume Properties
  Accessible surface: 746.773  Positive charged surface: 495.595  Negative charged surface: 246.031  Volume: 421.375
  Hydrophobic surface: 681.843  Hydrophilic surface: 64.93
 
 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: no related molecules available.