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NCID-ZINC01689839

 MMsINC code: MMs02322247
Type: Ionized
Formula: C22H30N3+
SMILES:   [NH+](CCCC(Nc1c2c(ncc1)c1c(cc2)cccc1)C)(CC)CC
InChI:   InChI=1/C22H29N3/c1-4-25(5-2)16-8-9-17(3)24-21-14-15-23-22-19-11-7-6-10-18(19)12-13-20(21)22/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,23,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -4.90643  SlogP: 3.8933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156107  Sterimol/B1: 3.93077  Sterimol/B2: 4.35501  Sterimol/B3: 5.33202
  Sterimol/B4: 8.34873  Sterimol/L: 16.386 
 
 Surface and Volume Properties
  Accessible surface: 646.288  Positive charged surface: 457.764  Negative charged surface: 175.521  Volume: 371.75
  Hydrophobic surface: 551.617  Hydrophilic surface: 94.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02322245
NCID-ZINC01689839