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PUBCHEM-ZINC06621871

 MMsINC code: MMs03825470
Type: Tautomer
Formula: C23H25N5O3
SMILES:   O=C1/C(=C(/O)\c2n3c(nc2C)C=CC=C3)/C(N(CCCN(C)C)C1=O)c1ccncc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-13-5-4-7-17(27)25-15)21(29)18-20(16-8-10-24-11-9-16)28(23(31)22(18)30)14-6-12-26(2)3/h4-5,7-11,13,20,29H,6,12,14H2,1-3H3/b21-18-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -2.40127  SlogP: 2.55292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191134  Sterimol/B1: 2.37178  Sterimol/B2: 2.50089  Sterimol/B3: 7.26033
  Sterimol/B4: 7.45517  Sterimol/L: 17.1141 
 
 Surface and Volume Properties
  Accessible surface: 646.233  Positive charged surface: 447.625  Negative charged surface: 198.609  Volume: 399.75
  Hydrophobic surface: 505.634  Hydrophilic surface: 140.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03825469
PUBCHEM-ZINC06621871