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IFLAB-ZINC04583196

 MMsINC code: MMs02061109
Type: Neutral
Formula: C20H25N5O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C20H25N5O2/c1-27-17-6-4-16(5-7-17)20(26)25-14-12-24(13-15-25)19-9-8-18(21-22-19)23-10-2-3-11-23/h4-9H,2-3,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -3.18298  SlogP: 2.0478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420025  Sterimol/B1: 2.30927  Sterimol/B2: 3.18447  Sterimol/B3: 4.42227
  Sterimol/B4: 8.13778  Sterimol/L: 19.2616 
 
 Surface and Volume Properties
  Accessible surface: 647.206  Positive charged surface: 482.746  Negative charged surface: 164.46  Volume: 357.875
  Hydrophobic surface: 536.877  Hydrophilic surface: 110.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.