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CHEMBLOCK-ZINC01070652

 MMsINC code: MMs00513411
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N1CCCCC1C)C
InChI:   InChI=1/C21H25N5O3/c1-14-9-7-8-12-25(14)20-22-18-17(19(28)24(3)21(29)23(18)2)26(20)13-16(27)15-10-5-4-6-11-15/h4-6,10-11,14H,7-9,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.39809  SlogP: 3.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177614  Sterimol/B1: 2.21754  Sterimol/B2: 4.53843  Sterimol/B3: 6.19452
  Sterimol/B4: 8.66635  Sterimol/L: 15.1671 
 
 Surface and Volume Properties
  Accessible surface: 649.558  Positive charged surface: 467.973  Negative charged surface: 181.584  Volume: 376.875
  Hydrophobic surface: 534.693  Hydrophilic surface: 114.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.