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AURORAFEINCHEMIE-ZINC02550988

 MMsINC code: MMs00453984
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(N3CCCCC3)cc(NCc3ccccc3)c12)C
InChI:   InChI=1/C21H25N5O2/c1-24-19-18(20(27)25(2)21(24)28)16(22-14-15-9-5-3-6-10-15)13-17(23-19)26-11-7-4-8-12-26/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -3.33622  SlogP: 3.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588275  Sterimol/B1: 3.62782  Sterimol/B2: 3.6507  Sterimol/B3: 3.67274
  Sterimol/B4: 9.21972  Sterimol/L: 16.6996 
 
 Surface and Volume Properties
  Accessible surface: 648.203  Positive charged surface: 485.008  Negative charged surface: 163.195  Volume: 365.625
  Hydrophobic surface: 551.035  Hydrophilic surface: 97.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.