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PUBCHEM-ZINC03727160

 MMsINC code: MMs03059061
Type: Ionized
Formula: C25H30N3O+
SMILES:   O(c1cc(ccc1)C([NH+]1CCNCC1)c1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-27(2)22-13-11-20(12-14-22)25(28-17-15-26-16-18-28)21-7-6-10-24(19-21)29-23-8-4-3-5-9-23/h3-14,19,25-26H,15-18H2,1-2H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -4.62574  SlogP: 3.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942475  Sterimol/B1: 2.27893  Sterimol/B2: 2.67293  Sterimol/B3: 5.7839
  Sterimol/B4: 11.7527  Sterimol/L: 17.496 
 
 Surface and Volume Properties
  Accessible surface: 711.85  Positive charged surface: 531.569  Negative charged surface: 180.281  Volume: 414.375
  Hydrophobic surface: 671.218  Hydrophilic surface: 40.632
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03059060
PUBCHEM-ZINC03727160