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COMGENEX-ZINC06690495

 MMsINC code: MMs01185906
Type: Neutral
Formula: C20H29N5O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CCNC(=O)NC(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H29N5O4/c1-14(2)22-20(28)21-6-5-18-23-16-13-15(19(26)27)3-4-17(16)25(18)8-7-24-9-11-29-12-10-24/h3-4,13-14H,5-12H2,1-2H3,(H,26,27)(H2,21,22,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -2.39242  SlogP: 1.58317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733202  Sterimol/B1: 3.58719  Sterimol/B2: 3.68214  Sterimol/B3: 4.71566
  Sterimol/B4: 8.06834  Sterimol/L: 19.361 
 
 Surface and Volume Properties
  Accessible surface: 709.878  Positive charged surface: 519.598  Negative charged surface: 190.28  Volume: 389.375
  Hydrophobic surface: 473.183  Hydrophilic surface: 236.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.