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KEYORGANICS-ZINC01383822

 MMsINC code: MMs02094908
Type: Ionized
Formula: C22H24N5O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1ncn(c1)-c1nc(ccc1)C
InChI:   InChI=1/C22H23N5O3/c1-16-3-2-4-21(24-16)27-13-18(23-14-27)22(28)26-9-7-25(8-10-26)12-17-5-6-19-20(11-17)30-15-29-19/h2-6,11,13-14H,7-10,12,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -3.01188  SlogP: 1.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313549  Sterimol/B1: 2.32711  Sterimol/B2: 3.87971  Sterimol/B3: 4.16831
  Sterimol/B4: 6.12885  Sterimol/L: 22.3922 
 
 Surface and Volume Properties
  Accessible surface: 701.677  Positive charged surface: 497.649  Negative charged surface: 204.028  Volume: 389.625
  Hydrophobic surface: 556.287  Hydrophilic surface: 145.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02094907
KEYORGANICS-ZINC01383822