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NIH-ZINC04039035

 MMsINC code: MMs02528213
Type: Tautomer
Formula: C24H25N5O4
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\c2n3c(nc2C)C=CC=C3)\C(=O)C1=O)c1cc
cnc1
InChI:   InChI=1/C24H25N5O4/c1-16-20(28-8-3-2-6-18(28)26-16)22(30)19-21(17-5-4-7-25-15-17)29(24(32)23(19)31)10-9-27-11-13-33-14-12-27/h2-8,15,21,30H,9-14H2,1H3/b22-19-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.495 g/mol  logS: -2.49098  SlogP: 1.93342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156275  Sterimol/B1: 2.54963  Sterimol/B2: 4.04948  Sterimol/B3: 6.8076
  Sterimol/B4: 7.27314  Sterimol/L: 17.0369 
 
 Surface and Volume Properties
  Accessible surface: 664.456  Positive charged surface: 451.238  Negative charged surface: 213.218  Volume: 414
  Hydrophobic surface: 510.026  Hydrophilic surface: 154.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs02528211
NIH-ZINC04039035