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ENAMINE-ZINC05505706

 MMsINC code: MMs01617756
Type: Ionized
Formula: C15H23N4O+
SMILES:   O=C(N1CC[NH+](CC1)CCn1c(ccc1C)C)CC#N
InChI:   InChI=1/C15H22N4O/c1-13-3-4-14(2)19(13)12-9-17-7-10-18(11-8-17)15(20)5-6-16/h3-4H,5,7-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -0.6971  SlogP: 0.012124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641026  Sterimol/B1: 2.06416  Sterimol/B2: 2.97894  Sterimol/B3: 3.81017
  Sterimol/B4: 7.16213  Sterimol/L: 17.341 
 
 Surface and Volume Properties
  Accessible surface: 544.516  Positive charged surface: 377.938  Negative charged surface: 166.578  Volume: 291.875
  Hydrophobic surface: 395.671  Hydrophilic surface: 148.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01617755
ENAMINE-ZINC05505706