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PUBCHEM-ZINC03689246

 MMsINC code: MMs03042973
Type: Ionized
Formula: C25H30N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1c3ncccc3ccc1)c(ccc2)C(CC)C
InChI:   InChI=1/C25H29N3/c1-3-17(2)19-12-7-13-21-20(11-4-5-15-26)25(28-24(19)21)22-14-6-9-18-10-8-16-27-23(18)22/h6-10,12-14,16-17,28H,3-5,11,15,26H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.536 g/mol  logS: -6.47017  SlogP: 5.46117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136801  Sterimol/B1: 4.81766  Sterimol/B2: 5.24671  Sterimol/B3: 5.47368
  Sterimol/B4: 6.77883  Sterimol/L: 16.5949 
 
 Surface and Volume Properties
  Accessible surface: 705.443  Positive charged surface: 513.941  Negative charged surface: 182.389  Volume: 400.625
  Hydrophobic surface: 563.869  Hydrophilic surface: 141.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs03042972
PUBCHEM-ZINC03689246