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PUBCHEM-ZINC06548697

 MMsINC code: MMs03791782
Type: Neutral
Formula: C23H25N3
SMILES:   n1ccccc1CC(N1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H25N3/c1-2-6-19(7-3-1)20-9-11-21(12-10-20)23(26-16-14-24-15-17-26)18-22-8-4-5-13-25-22/h1-13,23-24H,14-18H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -4.32264  SlogP: 4.03307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110726  Sterimol/B1: 3.56665  Sterimol/B2: 3.79957  Sterimol/B3: 3.81988
  Sterimol/B4: 8.90927  Sterimol/L: 16.3903 
 
 Surface and Volume Properties
  Accessible surface: 615.535  Positive charged surface: 419.229  Negative charged surface: 186.414  Volume: 359.625
  Hydrophobic surface: 576.859  Hydrophilic surface: 38.676
 
 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: 1
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Ions/Tautomers related molecules


MMs03791783
PUBCHEM-ZINC06548697