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CHEMDIV-ZINC06808324

 MMsINC code: MMs01035828
Type: Neutral
Formula: C21H27N5O4
SMILES:   O1CCN(CC1)CCNC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1
InChI:   InChI=1/C21H27N5O4/c27-19(22-7-9-25-10-12-30-13-11-25)20(28)23-15-5-6-17-16(14-15)21(29)26-8-3-1-2-4-18(26)24-17/h5-6,14H,1-4,7-13H2,(H,22,27)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -3.28556  SlogP: 1.1333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253591  Sterimol/B1: 2.43823  Sterimol/B2: 3.01407  Sterimol/B3: 4.84513
  Sterimol/B4: 5.71312  Sterimol/L: 22.7295 
 
 Surface and Volume Properties
  Accessible surface: 702.019  Positive charged surface: 530.051  Negative charged surface: 171.968  Volume: 386.5
  Hydrophobic surface: 540.287  Hydrophilic surface: 161.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01035829
CHEMDIV-ZINC06808324