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PUBCHEM-ZINC03872168

 MMsINC code: MMs03081035
Type: Neutral
Formula: C23H27N5O4
SMILES:   o1cccc1C(=O)N1C2C(N(CC1)c1nc(N)c3cc(OC)c(OC)cc3n1)CCCC2
InChI:   InChI=1/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.5 g/mol  logS: -5.48728  SlogP: 3.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591344  Sterimol/B1: 2.59881  Sterimol/B2: 3.70718  Sterimol/B3: 5.21074
  Sterimol/B4: 7.28733  Sterimol/L: 18.4192 
 
 Surface and Volume Properties
  Accessible surface: 683.39  Positive charged surface: 513.528  Negative charged surface: 164.725  Volume: 402.5
  Hydrophobic surface: 557.311  Hydrophilic surface: 126.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.