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CHEMDIV-ZINC04786973

 MMsINC code: MMs00953805
Type: Neutral
Formula: C24H21N5O2
SMILES:   O(C)c1ccccc1NC(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1
InChI:   InChI=1/C24H21N5O2/c1-15-21(23(30)27-18-8-4-6-10-20(18)31-2)22(16-11-13-25-14-12-16)29-19-9-5-3-7-17(19)28-24(29)26-15/h3-14,22H,1-2H3,(H,26,28)(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.39052  SlogP: 4.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129057  Sterimol/B1: 2.50046  Sterimol/B2: 3.51784  Sterimol/B3: 6.20869
  Sterimol/B4: 8.6571  Sterimol/L: 17.2908 
 
 Surface and Volume Properties
  Accessible surface: 664.629  Positive charged surface: 439.086  Negative charged surface: 225.543  Volume: 390.875
  Hydrophobic surface: 563.74  Hydrophilic surface: 100.889
 
 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: no related molecules available.