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PUBCHEM-ZINC03783066

 MMsINC code: MMs03075988
Type: Neutral
Formula: C31H32N4O3
SMILES:   OC(=O)C1N(Cc2ncn(c2C1)Cc1cc(C)c(N(C)C)cc1)C(=O)C(c1ccccc1)c1
ccccc1
InChI:   InChI=1/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.622 g/mol  logS: -5.73641  SlogP: 5.00859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127425  Sterimol/B1: 4.14987  Sterimol/B2: 4.43909  Sterimol/B3: 6.11594
  Sterimol/B4: 6.8626  Sterimol/L: 20.0083 
 
 Surface and Volume Properties
  Accessible surface: 811.169  Positive charged surface: 553.355  Negative charged surface: 257.814  Volume: 498.875
  Hydrophobic surface: 689.218  Hydrophilic surface: 121.951
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03075989
PUBCHEM-ZINC03783066