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CHEMDIV-ZINC04788454

 MMsINC code: MMs00954961
Type: Neutral
Formula: C29H36N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN(CC)c1cc(ccc1)C)CC(C)C
InChI:   InChI=1/C29H36N4O2/c1-6-32(22-12-9-11-21(4)17-22)16-10-15-30-28(34)24-19-33(18-20(2)3)29(35)27-26(24)23-13-7-8-14-25(23)31(27)5/h7-9,11-14,17,19-20H,6,10,15-16,18H2,1-5H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.633 g/mol  logS: -5.79438  SlogP: 5.33142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626706  Sterimol/B1: 2.51391  Sterimol/B2: 4.89074  Sterimol/B3: 7.39697
  Sterimol/B4: 9.6066  Sterimol/L: 20.3009 
 
 Surface and Volume Properties
  Accessible surface: 825.712  Positive charged surface: 559.591  Negative charged surface: 260.817  Volume: 488.875
  Hydrophobic surface: 706.714  Hydrophilic surface: 118.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.