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COMGENEX-ZINC04355474

 MMsINC code: MMs01132049
Type: Neutral
Formula: C23H28N4O2
SMILES:   o1nc(nc1C(NC(=O)CCCCCN)Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H28N4O2/c1-17-11-13-19(14-12-17)22-26-23(29-27-22)20(16-18-8-4-2-5-9-18)25-21(28)10-6-3-7-15-24/h2,4-5,8-9,11-14,20H,3,6-7,10,15-16,24H2,1H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.81174  SlogP: 4.05959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449307  Sterimol/B1: 2.94395  Sterimol/B2: 3.74321  Sterimol/B3: 4.72478
  Sterimol/B4: 7.6708  Sterimol/L: 22.1756 
 
 Surface and Volume Properties
  Accessible surface: 729.644  Positive charged surface: 480.97  Negative charged surface: 248.674  Volume: 396.125
  Hydrophobic surface: 586.828  Hydrophilic surface: 142.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01132050
COMGENEX-ZINC04355474