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ENAMINE-ZINC06378269

 MMsINC code: MMs01662603
Type: Neutral
Formula: C27H30N4O
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=N\N=C/1\CC2CCC\1(C)C2(C)C)-c1ccccc
1
InChI:   InChI=1/C27H30N4O/c1-26(2)21-14-15-27(26,3)24(16-21)29-28-17-20-18-31(22-8-6-5-7-9-22)30-25(20)19-10-12-23(32-4)13-11-19/h5-13,17-18,21H,14-16H2,1-4H3/b28-17+,29-24+/t21-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -6.78665  SlogP: 6.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554516  Sterimol/B1: 3.61728  Sterimol/B2: 4.43426  Sterimol/B3: 8.63622
  Sterimol/B4: 8.7459  Sterimol/L: 16.7684 
 
 Surface and Volume Properties
  Accessible surface: 762.838  Positive charged surface: 491.734  Negative charged surface: 271.105  Volume: 441.75
  Hydrophobic surface: 648.737  Hydrophilic surface: 114.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.