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PUBCHEM-ZINC06178057

 MMsINC code: MMs03583724
Type: Ionized
Formula: C30H34N7O3+
SMILES:   O(C)c1ccc(cc1)C[NH+](C(c1cc2c(nc1O)c(cc(c2)C)C)c1nnnn1CCOC)C
c1cccnc1
InChI:   InChI=1/C30H33N7O3/c1-20-14-21(2)27-24(15-20)16-26(30(38)32-27)28(29-33-34-35-37(29)12-13-39-3)36(19-23-6-5-11-31-17-23)18-22-7-9-25(40-4)10-8-22/h5-11,14-17,28H,12-13,18-19H2,1-4H3,(H,32,38)/p+1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.648 g/mol  logS: -4.31917  SlogP: 3.86314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167197  Sterimol/B1: 2.4982  Sterimol/B2: 5.38608  Sterimol/B3: 6.70361
  Sterimol/B4: 9.83476  Sterimol/L: 16.4755 
 
 Surface and Volume Properties
  Accessible surface: 807.513  Positive charged surface: 570.042  Negative charged surface: 203.327  Volume: 533
  Hydrophobic surface: 692.013  Hydrophilic surface: 115.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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:


MMs03583723
PUBCHEM-ZINC06178057