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PUBCHEM-ZINC06616566

 MMsINC code: MMs03821836
Type: Neutral
Formula: C25H25N3
SMILES:   n1c2c(cccc2)c(cc1)C(N1CCCNCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H25N3/c1-2-7-20-18-21(11-10-19(20)6-1)25(28-16-5-13-26-15-17-28)23-12-14-27-24-9-4-3-8-22(23)24/h1-4,6-12,14,18,25-26H,5,13,15-17H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.507 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: 0.204153  Sterimol/B1: 2.69467  Sterimol/B2: 4.18391  Sterimol/B3: 4.28324
  Sterimol/B4: 10.1579  Sterimol/L: 14.227 
 
 Surface and Volume Properties
  Accessible surface: 605.034  Positive charged surface: 408.689  Negative charged surface: 183.006  Volume: 375
  Hydrophobic surface: 562.443  Hydrophilic surface: 42.591
 
 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


MMs03821837
PUBCHEM-ZINC06616566