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ENAMINE-ZINC07000488

 MMsINC code: MMs01717936
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)c1cc2c(cc1)cccc2)CCC(C)C
InChI:   InChI=1/C24H30N4O3/c1-4-5-13-28-21(25)20(22(29)26-24(28)31)27(14-12-16(2)3)23(30)19-11-10-17-8-6-7-9-18(17)15-19/h6-11,15-16H,4-5,12-14,25H2,1-3H3,(H,26,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -6.73471  SlogP: 3.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125824  Sterimol/B1: 2.41288  Sterimol/B2: 2.6036  Sterimol/B3: 5.8794
  Sterimol/B4: 12.6049  Sterimol/L: 15.8294 
 
 Surface and Volume Properties
  Accessible surface: 705.605  Positive charged surface: 448.787  Negative charged surface: 246.761  Volume: 413.5
  Hydrophobic surface: 501.431  Hydrophilic surface: 204.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.