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CHEMDIV-ZINC04879544

 MMsINC code: MMs00959999
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)CCC(=O)NC(C)C
InChI:   InChI=1/C22H31N5O2/c1-15(2)23-21(28)7-8-22(29)24-17-5-6-19-18(14-17)16(3)13-20(25-19)27-11-9-26(4)10-12-27/h5-6,13-15H,7-12H2,1-4H3,(H,23,28)(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -3.52566  SlogP: 2.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181668  Sterimol/B1: 2.30967  Sterimol/B2: 3.19677  Sterimol/B3: 3.95816
  Sterimol/B4: 7.60976  Sterimol/L: 23.7994 
 
 Surface and Volume Properties
  Accessible surface: 731.58  Positive charged surface: 564.374  Negative charged surface: 162.536  Volume: 401.5
  Hydrophobic surface: 581.178  Hydrophilic surface: 150.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00960000
CHEMDIV-ZINC04879544