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PUBCHEM-ZINC01847080

 MMsINC code: MMs02824462
Type: Ionized
Formula: C20H28N5O+
SMILES:   O=C(NCC[NH+]1CCN(CC1)c1ncccc1)c1c(cc(N)cc1C)C
InChI:   InChI=1/C20H27N5O/c1-15-13-17(21)14-16(2)19(15)20(26)23-7-8-24-9-11-25(12-10-24)18-5-3-4-6-22-18/h3-6,13-14H,7-12,21H2,1-2H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -2.99694  SlogP: 0.41554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282858  Sterimol/B1: 2.44821  Sterimol/B2: 2.50605  Sterimol/B3: 4.44513
  Sterimol/B4: 7.11884  Sterimol/L: 21.465 
 
 Surface and Volume Properties
  Accessible surface: 659.999  Positive charged surface: 495.425  Negative charged surface: 164.575  Volume: 367.125
  Hydrophobic surface: 518.154  Hydrophilic surface: 141.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02824461
PUBCHEM-ZINC01847080