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COMGENEX-ZINC04572654

 MMsINC code: MMs01147821
Type: Ionized
Formula: C16H24N3O+
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C([NH2+]CCCC)CC
InChI:   InChI=1/C16H23N3O/c1-4-6-11-17-13(5-2)15-18-14-10-8-7-9-12(14)16(20)19(15)3/h7-10,13,17H,4-6,11H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.40119  SlogP: 1.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229544  Sterimol/B1: 2.49427  Sterimol/B2: 3.63229  Sterimol/B3: 5.23233
  Sterimol/B4: 8.10512  Sterimol/L: 14.1574 
 
 Surface and Volume Properties
  Accessible surface: 552.714  Positive charged surface: 400.201  Negative charged surface: 152.513  Volume: 294.375
  Hydrophobic surface: 453.077  Hydrophilic surface: 99.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01147820
COMGENEX-ZINC04572654