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COMGENEX-ZINC06690496

 MMsINC code: MMs01185907
Type: Neutral
Formula: C20H29N5O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CCNC(=O)NCCC)cc(cc2)C(O)=O
InChI:   InChI=1/C20H29N5O4/c1-2-6-21-20(28)22-7-5-18-23-16-14-15(19(26)27)3-4-17(16)25(18)9-8-24-10-12-29-13-11-24/h3-4,14H,2,5-13H2,1H3,(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)=36.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -2.26698  SlogP: 1.58477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065243  Sterimol/B1: 2.5506  Sterimol/B2: 4.0396  Sterimol/B3: 4.58188
  Sterimol/B4: 8.72293  Sterimol/L: 20.7167 
 
 Surface and Volume Properties
  Accessible surface: 706.506  Positive charged surface: 527.771  Negative charged surface: 178.736  Volume: 392.375
  Hydrophobic surface: 480.705  Hydrophilic surface: 225.801
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.