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CHEMBRIDGE-ZINC01050472

 MMsINC code: MMs00653042
Type: Neutral
Formula: C23H33N5O
SMILES:   O=C(NC1CCCCC1)Nc1cc2nc3n(CCN(C3)C3CCCCC3)c2cc1
InChI:   InChI=1/C23H33N5O/c29-23(24-17-7-3-1-4-8-17)25-18-11-12-21-20(15-18)26-22-16-27(13-14-28(21)22)19-9-5-2-6-10-19/h11-12,15,17,19H,1-10,13-14,16H2,(H2,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -4.53629  SlogP: 5.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261821  Sterimol/B1: 2.41111  Sterimol/B2: 3.60261  Sterimol/B3: 3.76727
  Sterimol/B4: 7.74207  Sterimol/L: 21.1043 
 
 Surface and Volume Properties
  Accessible surface: 702.515  Positive charged surface: 543.783  Negative charged surface: 158.732  Volume: 398.375
  Hydrophobic surface: 611.609  Hydrophilic surface: 90.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00653043
CHEMBRIDGE-ZINC01050472