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PUBCHEM-ZINC06044956

 MMsINC code: MMs03511415
Type: Neutral
Formula: C23H25N3
SMILES:   n1cccc(C)c1C(N1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H25N3/c1-18-6-5-13-25-22(18)23(26-16-14-24-15-17-26)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-13,23-24H,14-17H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -4.42164  SlogP: 4.14712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152905  Sterimol/B1: 2.00213  Sterimol/B2: 3.28491  Sterimol/B3: 6.75221
  Sterimol/B4: 8.44753  Sterimol/L: 16.2354 
 
 Surface and Volume Properties
  Accessible surface: 613.519  Positive charged surface: 409.301  Negative charged surface: 193.489  Volume: 360.625
  Hydrophobic surface: 580.89  Hydrophilic surface: 32.629
 
 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


MMs03511416
PUBCHEM-ZINC06044956