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IBS-ZINC02195980

 MMsINC code: MMs01798822
Type: Ionized
Formula: C17H20N5O+
SMILES:   o1c2c(ncnc2N2CC[NH2+]CC2)c2cc3CCCCc3nc12
InChI:   InChI=1/C17H19N5O/c1-2-4-13-11(3-1)9-12-14-15(23-17(12)21-13)16(20-10-19-14)22-7-5-18-6-8-22/h9-10,18H,1-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -4.27378  SlogP: 1.03314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233324  Sterimol/B1: 3.04044  Sterimol/B2: 3.20939  Sterimol/B3: 4.34386
  Sterimol/B4: 6.10419  Sterimol/L: 16.7638 
 
 Surface and Volume Properties
  Accessible surface: 545.837  Positive charged surface: 457.563  Negative charged surface: 82.7824  Volume: 297.5
  Hydrophobic surface: 383.256  Hydrophilic surface: 162.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01798821
IBS-ZINC02195980