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CHEMBLOCK-ZINC02192727

 MMsINC code: MMs00530407
Type: Neutral
Formula: C22H30N3+
SMILES:   [NH2+](Cc1ccc(N(CC)CC)cc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H29N3/c1-4-25(5-2)19-12-10-18(11-13-19)16-23-15-14-20-17(3)24-22-9-7-6-8-21(20)22/h6-13,23-24H,4-5,14-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -4.11548  SlogP: 3.89499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302146  Sterimol/B1: 2.37849  Sterimol/B2: 3.24107  Sterimol/B3: 4.97465
  Sterimol/B4: 7.29222  Sterimol/L: 19.346 
 
 Surface and Volume Properties
  Accessible surface: 680.779  Positive charged surface: 474.594  Negative charged surface: 201.462  Volume: 376.125
  Hydrophobic surface: 569.271  Hydrophilic surface: 111.508
 
 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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Ions/Tautomers related molecules


MMs00530408
CHEMBLOCK-ZINC02192727