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ENAMINE-ZINC02630971

 MMsINC code: MMs01262187
Type: Neutral
Formula: C22H25N5O3
SMILES:   O=C1N(CC(=O)Nc2cc3c(cc2)cccc3)C(=O)N(C)C(N)=C1N1CCCCC1
InChI:   InChI=1/C22H25N5O3/c1-25-20(23)19(26-11-5-2-6-12-26)21(29)27(22(25)30)14-18(28)24-17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,2,5-6,11-12,14,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9729 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: 0.12456  Sterimol/B1: 2.24913  Sterimol/B2: 2.37959  Sterimol/B3: 6.10051
  Sterimol/B4: 9.40469  Sterimol/L: 16.7166 
 
 Surface and Volume Properties
  Accessible surface: 673.115  Positive charged surface: 470.058  Negative charged surface: 192.84  Volume: 381.625
  Hydrophobic surface: 531.757  Hydrophilic surface: 141.358
 
 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.