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PUBCHEM-ZINC03741106

 MMsINC code: MMs03066725
Type: Ionized
Formula: C22H30N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cc(N(C)C)ccc1)c(C)c(cc2)C
InChI:   InChI=1/C22H29N3/c1-15-11-12-20-19(10-5-6-13-23)22(24-21(20)16(15)2)17-8-7-9-18(14-17)25(3)4/h7-9,11-12,14,24H,5-6,10,13,23H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -4.7373  SlogP: 4.08231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135238  Sterimol/B1: 3.98946  Sterimol/B2: 5.11853  Sterimol/B3: 5.34669
  Sterimol/B4: 7.40544  Sterimol/L: 16.0399 
 
 Surface and Volume Properties
  Accessible surface: 665.624  Positive charged surface: 513.923  Negative charged surface: 147.295  Volume: 371.625
  Hydrophobic surface: 570.565  Hydrophilic surface: 95.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03066724
PUBCHEM-ZINC03741106