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CHEMDIV-ZINC02029663

 MMsINC code: MMs00869960
Type: Neutral
Formula: C23H26N3+
SMILES:   [nH+]1c2c(CCCC2)c(N2CCN(CC2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C23H25N3/c1-2-8-18(9-3-1)25-14-16-26(17-15-25)23-19-10-4-6-12-21(19)24-22-13-7-5-11-20(22)23/h1-4,6,8-10,12H,5,7,11,13-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.482 g/mol  logS: -4.83584  SlogP: 3.85924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732934  Sterimol/B1: 3.49205  Sterimol/B2: 3.75235  Sterimol/B3: 5.89894
  Sterimol/B4: 6.34653  Sterimol/L: 16.2239 
 
 Surface and Volume Properties
  Accessible surface: 602.477  Positive charged surface: 425.704  Negative charged surface: 172.338  Volume: 361.25
  Hydrophobic surface: 555.223  Hydrophilic surface: 47.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00869961
CHEMDIV-ZINC02029663