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CHEMDIV-ZINC04911788

 MMsINC code: MMs00965053
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C24H28N4O2/c1-3-28-14-8-9-17(28)16-25-24(29)19-15-23(26-20-11-5-4-10-18(19)20)27-21-12-6-7-13-22(21)30-2/h4-7,10-13,15,17H,3,8-9,14,16H2,1-2H3,(H,25,29)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.87899  SlogP: 4.2011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458655  Sterimol/B1: 2.3012  Sterimol/B2: 3.65536  Sterimol/B3: 4.96248
  Sterimol/B4: 10.2667  Sterimol/L: 18.2713 
 
 Surface and Volume Properties
  Accessible surface: 687.599  Positive charged surface: 490.044  Negative charged surface: 192.013  Volume: 404
  Hydrophobic surface: 604.443  Hydrophilic surface: 83.156
 
 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


MMs00965054
CHEMDIV-ZINC04911788