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IBS-ZINC05240776

 MMsINC code: MMs01933153
Type: Ionized
Formula: C21H28N5O+
SMILES:   O1CC[NH+](CC1)CCCNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O/c1-16-4-6-18(7-5-16)19-15-23-26-20(14-17(2)24-21(19)26)22-8-3-9-25-10-12-27-13-11-25/h4-7,14-15,22H,3,8-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -4.29935  SlogP: 1.65772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194181  Sterimol/B1: 3.07782  Sterimol/B2: 3.27446  Sterimol/B3: 3.47296
  Sterimol/B4: 7.18698  Sterimol/L: 21.8476 
 
 Surface and Volume Properties
  Accessible surface: 699.051  Positive charged surface: 524.012  Negative charged surface: 175.039  Volume: 378.875
  Hydrophobic surface: 621.638  Hydrophilic surface: 77.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01933152
IBS-ZINC05240776