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PUBCHEM-ZINC06549003

 MMsINC code: MMs03792026
Type: Neutral
Formula: C25H25N3
SMILES:   n1cc(cc2c1cccc2)C(N1CCCNCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H25N3/c1-3-10-22-19(7-1)9-5-11-23(22)25(28-15-6-13-26-14-16-28)21-17-20-8-2-4-12-24(20)27-18-21/h1-5,7-12,17-18,25-26H,6,13-16H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.496 g/mol  logS: -5.6082  SlogP: 4.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204879  Sterimol/B1: 2.42923  Sterimol/B2: 3.08966  Sterimol/B3: 5.34398
  Sterimol/B4: 10.683  Sterimol/L: 14.4284 
 
 Surface and Volume Properties
  Accessible surface: 614.294  Positive charged surface: 403.403  Negative charged surface: 197.935  Volume: 373.75
  Hydrophobic surface: 566.168  Hydrophilic surface: 48.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03792027
PUBCHEM-ZINC06549003