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PUBCHEM-ZINC06281854

 MMsINC code: MMs03657401
Type: Ionized
Formula: C29H32N7O3+
SMILES:   O(C)c1ccc(cc1)C[NH+](C(c1cc2cc(ccc2nc1O)C)c1nnnn1CCOC)Cc1ccc
nc1
InChI:   InChI=1/C29H31N7O3/c1-20-6-11-26-23(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)13-14-38-2)35(19-22-5-4-12-30-17-22)18-21-7-9-24(39-3)10-8-21/h4-12,15-17,27H,13-14,18-19H2,1-3H3,(H,31,37)/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.621 g/mol  logS: -4.1587  SlogP: 3.55472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.581614  Sterimol/B1: 6.14291  Sterimol/B2: 7.69563  Sterimol/B3: 7.86718
  Sterimol/B4: 7.90619  Sterimol/L: 16.2051 
 
 Surface and Volume Properties
  Accessible surface: 833.929  Positive charged surface: 568.053  Negative charged surface: 229.052  Volume: 514.25
  Hydrophobic surface: 720.223  Hydrophilic surface: 113.706
 
 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:


MMs03657400
PUBCHEM-ZINC06281854