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COMGENEX-ZINC06690581

 MMsINC code: MMs01186013
Type: Neutral
Formula: C20H29N5O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CCNC(=O)CN(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H29N5O4/c1-23(2)14-19(26)21-6-5-18-22-16-13-15(20(27)28)3-4-17(16)25(18)8-7-24-9-11-29-12-10-24/h3-4,13H,5-12,14H2,1-2H3,(H,21,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -1.79467  SlogP: 0.55337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778856  Sterimol/B1: 2.3773  Sterimol/B2: 4.48068  Sterimol/B3: 5.13997
  Sterimol/B4: 7.78853  Sterimol/L: 19.2727 
 
 Surface and Volume Properties
  Accessible surface: 696.268  Positive charged surface: 548.741  Negative charged surface: 147.527  Volume: 388.125
  Hydrophobic surface: 518.468  Hydrophilic surface: 177.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.