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ENAMINE-ZINC03298831

 MMsINC code: MMs01357386
Type: Neutral
Formula: C29H33N4O3+
SMILES:   O(C(=O)CCc1[nH+]c2c(n1-c1ccccc1)cccc2)CC(=O)Nc1ccc(N(C(C)C)C
C)cc1
InChI:   InChI=1/C29H32N4O3/c1-4-32(21(2)3)23-16-14-22(15-17-23)30-28(34)20-36-29(35)19-18-27-31-25-12-8-9-13-26(25)33(27)24-10-6-5-7-11-24/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.608 g/mol  logS: -6.56047  SlogP: 4.79377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0418997  Sterimol/B1: 3.61601  Sterimol/B2: 4.80814  Sterimol/B3: 5.49898
  Sterimol/B4: 7.23365  Sterimol/L: 24.0096 
 
 Surface and Volume Properties
  Accessible surface: 864.647  Positive charged surface: 552.996  Negative charged surface: 311.651  Volume: 495.125
  Hydrophobic surface: 671.292  Hydrophilic surface: 193.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01357387
ENAMINE-ZINC03298831