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COMGENEX-ZINC06722016

 MMsINC code: MMs01192677
Type: Tautomer
Formula: C20H23N5O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)Cc1ccncc1)CCNC(=O)CN(C)C
InChI:   InChI=1/C20H23N5O3/c1-24(2)13-19(26)22-10-7-18-23-16-11-15(20(27)28)3-4-17(16)25(18)12-14-5-8-21-9-6-14/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,22,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -2.11506  SlogP: 1.66447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420081  Sterimol/B1: 3.00724  Sterimol/B2: 4.09197  Sterimol/B3: 6.19757
  Sterimol/B4: 6.59012  Sterimol/L: 18.8556 
 
 Surface and Volume Properties
  Accessible surface: 665.928  Positive charged surface: 495.412  Negative charged surface: 170.516  Volume: 365.375
  Hydrophobic surface: 476.253  Hydrophilic surface: 189.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01192676
COMGENEX-ZINC06722016