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PUBCHEM-ZINC06795557

 MMsINC code: MMs03863007
Type: Neutral
Formula: C20H25N5O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H25N5O3/c1-15(16-6-3-2-4-7-16)18(27)23-17(14-26)19(28)24-10-12-25(13-11-24)20-21-8-5-9-22-20/h2-9,15,17,26H,10-14H2,1H3,(H,23,27)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -3.03348  SlogP: 0.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890153  Sterimol/B1: 2.09528  Sterimol/B2: 5.29453  Sterimol/B3: 5.83867
  Sterimol/B4: 5.98686  Sterimol/L: 18.8086 
 
 Surface and Volume Properties
  Accessible surface: 668.035  Positive charged surface: 491.037  Negative charged surface: 176.998  Volume: 370
  Hydrophobic surface: 521.228  Hydrophilic surface: 146.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.