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PUBCHEM-ZINC06044067

 MMsINC code: MMs03510507
Type: Neutral
Formula: C23H27N3O2
SMILES:   Oc1cc(O)c(cc1C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C)C(C)(C)C
InChI:   InChI=1/C23H27N3O2/c1-12-7-13(2)21-15(8-12)18-9-14(3)25-26(18)22(24-21)16-10-17(23(4,5)6)20(28)11-19(16)27/h7-11,22,24,27-28H,1-6H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=172.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -5.63405  SlogP: 5.25196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14998  Sterimol/B1: 3.37562  Sterimol/B2: 4.33271  Sterimol/B3: 5.93001
  Sterimol/B4: 8.17189  Sterimol/L: 15.5155 
 
 Surface and Volume Properties
  Accessible surface: 649.653  Positive charged surface: 420.622  Negative charged surface: 229.031  Volume: 377.125
  Hydrophobic surface: 512.789  Hydrophilic surface: 136.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.