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ENAMINE-ZINC02291348

 MMsINC code: MMs01249454
Type: Neutral
Formula: C21H28N6O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2nc3c(nc2n(CCCC)c1N)cccc3
InChI:   InChI=1/C21H28N6O2/c1-2-3-9-27-19(22)17(21(28)23-8-10-26-11-13-29-14-12-26)18-20(27)25-16-7-5-4-6-15(16)24-18/h4-7H,2-3,8-14,22H2,1H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -3.95825  SlogP: 2.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634758  Sterimol/B1: 2.14886  Sterimol/B2: 2.26327  Sterimol/B3: 5.9916
  Sterimol/B4: 11.7798  Sterimol/L: 17.5591 
 
 Surface and Volume Properties
  Accessible surface: 717.075  Positive charged surface: 534.947  Negative charged surface: 182.128  Volume: 387.625
  Hydrophobic surface: 552.877  Hydrophilic surface: 164.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01249455
ENAMINE-ZINC02291348