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PUBCHEM-ZINC06424081

 MMsINC code: MMs03724029
Type: Ionized
Formula: C27H30N4+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1cn[nH]c1-c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H28N4/c1-4-10-22(11-5-1)26-25(20-28-29-26)21-30-16-18-31(19-17-30)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20,27H,16-19,21H2,(H,28,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.565 g/mol  logS: -5.6213  SlogP: 2.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173744  Sterimol/B1: 3.10421  Sterimol/B2: 3.39748  Sterimol/B3: 6.53041
  Sterimol/B4: 8.1801  Sterimol/L: 14.8317 
 
 Surface and Volume Properties
  Accessible surface: 720.474  Positive charged surface: 479.206  Negative charged surface: 241.267  Volume: 436.5
  Hydrophobic surface: 637.837  Hydrophilic surface: 82.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs03724028
PUBCHEM-ZINC06424081