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PUBCHEM-ZINC06077806

 MMsINC code: MMs03530638
Type: Ionized
Formula: C27H34N7O3+
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)C([NH+]1CCN(CC1)c1ccc(O)cc1)c1nnnn1
C(CC)(C)C
InChI:   InChI=1/C27H33N7O3/c1-5-27(2,3)34-25(29-30-31-34)24(22-16-18-6-11-21(37-4)17-23(18)28-26(22)36)33-14-12-32(13-15-33)19-7-9-20(35)10-8-19/h6-11,16-17,24,35H,5,12-15H2,1-4H3,(H,28,36)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.615 g/mol  logS: -4.28501  SlogP: 2.4213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109003  Sterimol/B1: 2.86147  Sterimol/B2: 3.78198  Sterimol/B3: 5.38964
  Sterimol/B4: 13.1733  Sterimol/L: 19.1521 
 
 Surface and Volume Properties
  Accessible surface: 795.513  Positive charged surface: 528.782  Negative charged surface: 232.383  Volume: 493.375
  Hydrophobic surface: 602.415  Hydrophilic surface: 193.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03530637
PUBCHEM-ZINC06077806