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CHEMDIV-ZINC06794268

 MMsINC code: MMs01024721
Type: Neutral
Formula: C21H28N6O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCN2CCN(CC2)C)C)C(=C1)C
InChI:   InChI=1/C21H28N6O2/c1-15-14-19(28)23-20-17-6-4-5-7-18(17)27(26(15)20)16(2)21(29)22-8-9-25-12-10-24(3)11-13-25/h4-7,14,16H,8-13H2,1-3H3,(H,22,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -3.0303  SlogP: 0.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947269  Sterimol/B1: 2.55711  Sterimol/B2: 4.32501  Sterimol/B3: 4.68802
  Sterimol/B4: 9.16158  Sterimol/L: 18.5626 
 
 Surface and Volume Properties
  Accessible surface: 678.632  Positive charged surface: 487.357  Negative charged surface: 191.275  Volume: 385.75
  Hydrophobic surface: 552.358  Hydrophilic surface: 126.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01024722
CHEMDIV-ZINC06794268