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CHEMDIV-ZINC06808321

 MMsINC code: MMs01035822
Type: Neutral
Formula: C22H31N5O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCCCN(CC)CC)cc3)CCCCC2
InChI:   InChI=1/C22H31N5O3/c1-3-26(4-2)13-8-12-23-20(28)21(29)24-16-10-11-18-17(15-16)22(30)27-14-7-5-6-9-19(27)25-18/h10-11,15H,3-9,12-14H2,1-2H3,(H,23,28)(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -3.85027  SlogP: 2.533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196099  Sterimol/B1: 2.34709  Sterimol/B2: 3.08761  Sterimol/B3: 3.96991
  Sterimol/B4: 8.77305  Sterimol/L: 22.4847 
 
 Surface and Volume Properties
  Accessible surface: 744.556  Positive charged surface: 535.007  Negative charged surface: 209.549  Volume: 407.125
  Hydrophobic surface: 551.382  Hydrophilic surface: 193.174
 
 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


MMs01035823
CHEMDIV-ZINC06808321