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PUBCHEM-ZINC03697680

 MMsINC code: MMs03047223
Type: Ionized
Formula: C27H35N4O+
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)CC[NH+]2CCCCC2)cc1
InChI:   InChI=1/C27H34N4O/c1-3-9-22(10-4-1)21-32-24-14-12-23(13-15-24)31-27-25(11-5-6-17-28-27)26(29-31)16-20-30-18-7-2-8-19-30/h1,3-4,9-10,12-15,28H,2,5-8,11,16-21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.604 g/mol  logS: -4.8678  SlogP: 4.07714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371595  Sterimol/B1: 3.43122  Sterimol/B2: 3.557  Sterimol/B3: 4.03302
  Sterimol/B4: 10.6027  Sterimol/L: 21.5928 
 
 Surface and Volume Properties
  Accessible surface: 801.352  Positive charged surface: 588.131  Negative charged surface: 213.221  Volume: 453.625
  Hydrophobic surface: 749.358  Hydrophilic surface: 51.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03047222
PUBCHEM-ZINC03697680