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CHEMDIV-ZINC06797494

 MMsINC code: MMs01025990
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)CCCNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C21H27N5O3/c27-19(22-9-4-10-24-13-15-29-16-14-24)7-3-12-26-20-17(5-1-8-23-20)25-11-2-6-18(25)21(26)28/h1-2,5-6,8,11H,3-4,7,9-10,12-16H2,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -1.61791  SlogP: 1.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306347  Sterimol/B1: 2.48235  Sterimol/B2: 2.73227  Sterimol/B3: 4.56455
  Sterimol/B4: 8.2673  Sterimol/L: 21.8987 
 
 Surface and Volume Properties
  Accessible surface: 711.939  Positive charged surface: 525.969  Negative charged surface: 185.97  Volume: 386.625
  Hydrophobic surface: 578.254  Hydrophilic surface: 133.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01025991
CHEMDIV-ZINC06797494