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PUBCHEM-ZINC06281606

 MMsINC code: MMs03657071
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0003 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: 0.57713  Sterimol/B1: 2.45435  Sterimol/B2: 2.4897  Sterimol/B3: 10.8935
  Sterimol/B4: 12.3587  Sterimol/L: 15.9607 
 
 Surface and Volume Properties
  Accessible surface: 816.827  Positive charged surface: 552.671  Negative charged surface: 229.231  Volume: 515.875
  Hydrophobic surface: 715.44  Hydrophilic surface: 101.387
 
 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:


MMs03657070
PUBCHEM-ZINC06281606