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COMGENEX-ZINC04629974

 MMsINC code: MMs01152310
Type: Neutral
Formula: C22H23N5O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCc1ccncc1)c1ncc(nc1)C
InChI:   InChI=1/C22H23N5O2/c1-17-13-25-20(15-24-17)22(29)27(16-19-5-3-2-4-6-19)12-9-21(28)26-14-18-7-10-23-11-8-18/h2-8,10-11,13,15H,9,12,14,16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -1.7072  SlogP: 3.06172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690874  Sterimol/B1: 2.30045  Sterimol/B2: 2.91214  Sterimol/B3: 4.66062
  Sterimol/B4: 10.2598  Sterimol/L: 18.1781 
 
 Surface and Volume Properties
  Accessible surface: 685.802  Positive charged surface: 479.331  Negative charged surface: 206.47  Volume: 380.375
  Hydrophobic surface: 578.618  Hydrophilic surface: 107.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.