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PUBCHEM-ZINC01996693

 MMsINC code: MMs02839599
Type: Ionized
Formula: C21H27N2+
SMILES:   [NH+]1(CC(CCC1)Cn1c2c(c3c1cccc3)cccc2)CCC
InChI:   InChI=1/C21H26N2/c1-2-13-22-14-7-8-17(15-22)16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17H,2,7-8,13-16H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.461 g/mol  logS: -4.44666  SlogP: 3.7658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703167  Sterimol/B1: 3.37726  Sterimol/B2: 3.99314  Sterimol/B3: 5.38774
  Sterimol/B4: 6.2635  Sterimol/L: 16.4969 
 
 Surface and Volume Properties
  Accessible surface: 586.199  Positive charged surface: 401.161  Negative charged surface: 174.737  Volume: 338.375
  Hydrophobic surface: 546.745  Hydrophilic surface: 39.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02839598
PUBCHEM-ZINC01996693