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PUBCHEM-ZINC03694078

 MMsINC code: MMs03045174
Type: Ionized
Formula: C27H35N4O+
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1[NH+](CCCC1)Cc1ccccc1
InChI:   InChI=1/C27H34N4O/c1-2-32-25-17-7-6-15-23(25)31-27-22(14-8-10-18-28-27)26(29-31)24-16-9-11-19-30(24)20-21-12-4-3-5-13-21/h3-7,12-13,15,17,24,28H,2,8-11,14,16,18-20H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.604 g/mol  logS: -5.13354  SlogP: 4.69117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36781  Sterimol/B1: 4.35001  Sterimol/B2: 4.71041  Sterimol/B3: 6.79509
  Sterimol/B4: 8.38843  Sterimol/L: 14.2412 
 
 Surface and Volume Properties
  Accessible surface: 683.431  Positive charged surface: 494.638  Negative charged surface: 188.793  Volume: 455.625
  Hydrophobic surface: 643.86  Hydrophilic surface: 39.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03045173
PUBCHEM-ZINC03694078