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CHEMSTAR-ZINC03142929

 MMsINC code: MMs01083884
Type: Neutral
Formula: C31H30N4O3
SMILES:   O=C(NC(C(C)C)C(=O)NN(c1ccccc1)c1ccccc1)c1ccccc1NC(=O)c1ccccc
1
InChI:   InChI=1/C31H30N4O3/c1-22(2)28(31(38)34-35(24-16-8-4-9-17-24)25-18-10-5-11-19-25)33-30(37)26-20-12-13-21-27(26)32-29(36)23-14-6-3-7-15-23/h3-22,28H,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.606 g/mol  logS: -7.82491  SlogP: 5.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172373  Sterimol/B1: 2.44818  Sterimol/B2: 5.6937  Sterimol/B3: 6.95186
  Sterimol/B4: 9.71984  Sterimol/L: 19.3708 
 
 Surface and Volume Properties
  Accessible surface: 829.057  Positive charged surface: 472.454  Negative charged surface: 356.603  Volume: 499.125
  Hydrophobic surface: 729.571  Hydrophilic surface: 99.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.