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ENAMINE-ZINC03336072

 MMsINC code: MMs01379857
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)Cn1c2c(nc1CCCC)cccc2
InChI:   InChI=1/C27H28N4O/c1-3-5-14-26-29-22-11-7-9-13-25(22)31(26)18-27(32)28-19-15-16-24-21(17-19)20-10-6-8-12-23(20)30(24)4-2/h6-13,15-17H,3-5,14,18H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -7.27732  SlogP: 6.67817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139067  Sterimol/B1: 2.29471  Sterimol/B2: 3.11919  Sterimol/B3: 5.65016
  Sterimol/B4: 9.65788  Sterimol/L: 17.3788 
 
 Surface and Volume Properties
  Accessible surface: 714.697  Positive charged surface: 444.81  Negative charged surface: 258.739  Volume: 431.5
  Hydrophobic surface: 620.859  Hydrophilic surface: 93.838
 
 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.