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KEYORGANICS-ZINC01383822

 MMsINC code: MMs02094907
Type: Neutral
Formula: C22H23N5O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -3.03627  SlogP: 2.52882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234085  Sterimol/B1: 2.2045  Sterimol/B2: 3.45027  Sterimol/B3: 3.54671
  Sterimol/B4: 6.13718  Sterimol/L: 22.1849 
 
 Surface and Volume Properties
  Accessible surface: 694.69  Positive charged surface: 493.53  Negative charged surface: 201.16  Volume: 381
  Hydrophobic surface: 559.92  Hydrophilic surface: 134.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02094908
KEYORGANICS-ZINC01383822