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COMGENEX-ZINC04605599

 MMsINC code: MMs01151358
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1
InChI:   InChI=1/C22H29N5O2/c1-4-25-11-13-26(14-12-25)21-19-15-27(10-9-20(19)23-16(2)24-21)22(28)17-5-7-18(29-3)8-6-17/h5-8H,4,9-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.08785  SlogP: 2.40039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135253  Sterimol/B1: 3.47806  Sterimol/B2: 3.67518  Sterimol/B3: 4.23589
  Sterimol/B4: 9.2955  Sterimol/L: 14.4042 
 
 Surface and Volume Properties
  Accessible surface: 649.252  Positive charged surface: 497.436  Negative charged surface: 151.817  Volume: 389.75
  Hydrophobic surface: 551.596  Hydrophilic surface: 97.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01151359
COMGENEX-ZINC04605599