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PUBCHEM-ZINC05140104

 MMsINC code: MMs03211912
Type: Neutral
Formula: C23H33N3O2
SMILES:   O=C1NC(Cc2c3c([nH]c2)c(ccc3N(C)C1C(CC)C)C(C=C)(C)C)CO
InChI:   InChI=1/C23H33N3O2/c1-7-14(3)21-22(28)25-16(13-27)11-15-12-24-20-17(23(4,5)8-2)9-10-18(19(15)20)26(21)6/h8-10,12,14,16,21,24,27H,2,7,11,13H2,1,3-6H3,(H,25,28)/t14-,16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -5.19066  SlogP: 3.51557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142661  Sterimol/B1: 2.18183  Sterimol/B2: 4.26154  Sterimol/B3: 4.43506
  Sterimol/B4: 8.27362  Sterimol/L: 14.694 
 
 Surface and Volume Properties
  Accessible surface: 614.978  Positive charged surface: 427.042  Negative charged surface: 186.538  Volume: 393
  Hydrophobic surface: 397.254  Hydrophilic surface: 217.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.