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CHEMDIV-ZINC06936629

 MMsINC code: MMs01064865
Type: Neutral
Formula: C21H32N6O
SMILES:   O=C(NCCC(C)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C21H32N6O/c1-15(2)7-10-22-21(28)16-8-12-26(13-9-16)19-18-20(24-14-23-19)27-11-5-3-4-6-17(27)25-18/h14-16H,3-13H2,1-2H3,(H,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -4.26647  SlogP: 3.19777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303018  Sterimol/B1: 2.13457  Sterimol/B2: 3.84641  Sterimol/B3: 4.84064
  Sterimol/B4: 7.52503  Sterimol/L: 20.297 
 
 Surface and Volume Properties
  Accessible surface: 691.363  Positive charged surface: 562.71  Negative charged surface: 128.653  Volume: 388
  Hydrophobic surface: 532.824  Hydrophilic surface: 158.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.