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ENAMINE-ZINC06600011

 MMsINC code: MMs01682704
Type: Neutral
Formula: C22H25N5O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)N(C)C(N)=C1N1CCCCC1
InChI:   InChI=1/C22H25N5O3/c1-25-20(23)19(26-12-5-2-6-13-26)21(29)27(22(25)30)14-18(28)24-17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11H,2,5-6,12-14,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -4.83909  SlogP: 2.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108603  Sterimol/B1: 2.07816  Sterimol/B2: 3.74685  Sterimol/B3: 4.78206
  Sterimol/B4: 9.94914  Sterimol/L: 16.8142 
 
 Surface and Volume Properties
  Accessible surface: 667.217  Positive charged surface: 462.323  Negative charged surface: 193.299  Volume: 382.375
  Hydrophobic surface: 535.314  Hydrophilic surface: 131.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.