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CHEMDIV-ZINC06919949

 MMsINC code: MMs01062990
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H25N5O2/c1-14(2)19-20(27)24-17-13-15(6-7-16(17)23-19)21(28)26-11-9-25(10-12-26)18-5-3-4-8-22-18/h3-8,13-14,19,23H,9-12H2,1-2H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -3.22687  SlogP: 2.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628592  Sterimol/B1: 2.32308  Sterimol/B2: 4.18024  Sterimol/B3: 5.55182
  Sterimol/B4: 5.68361  Sterimol/L: 18.8941 
 
 Surface and Volume Properties
  Accessible surface: 637.527  Positive charged surface: 450.52  Negative charged surface: 187.007  Volume: 365.25
  Hydrophobic surface: 466.114  Hydrophilic surface: 171.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.