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COMGENEX-ZINC04710407

 MMsINC code: MMs01153942
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1
InChI:   InChI=1/C22H29N5O2/c1-4-25-10-12-26(13-11-25)21-19-15-27(9-8-20(19)23-16(2)24-21)22(28)17-6-5-7-18(14-17)29-3/h5-7,14H,4,8-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.119 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: 0.17508  Sterimol/B1: 2.49421  Sterimol/B2: 4.12104  Sterimol/B3: 4.17277
  Sterimol/B4: 12.2495  Sterimol/L: 15.3356 
 
 Surface and Volume Properties
  Accessible surface: 663.431  Positive charged surface: 515.12  Negative charged surface: 148.311  Volume: 390.875
  Hydrophobic surface: 565.973  Hydrophilic surface: 97.458
 
 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


MMs01153943
COMGENEX-ZINC04710407