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ENAMINE-ZINC06590338

 MMsINC code: MMs01681526
Type: Neutral
Formula: C23H32N4O3+2
SMILES:   O(CC)c1cc(ccc1OCC)CC[NH+]1CN(c2[nH+]c3c(n2C1)cccc3)CCO
InChI:   InChI=1/C23H30N4O3/c1-3-29-21-10-9-18(15-22(21)30-4-2)11-12-25-16-26(13-14-28)23-24-19-7-5-6-8-20(19)27(23)17-25/h5-10,15,28H,3-4,11-14,16-17H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.60998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -4.0187  SlogP: 1.37407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179336  Sterimol/B1: 2.67319  Sterimol/B2: 3.01654  Sterimol/B3: 3.57776
  Sterimol/B4: 8.97213  Sterimol/L: 19.9755 
 
 Surface and Volume Properties
  Accessible surface: 761.351  Positive charged surface: 575.474  Negative charged surface: 185.877  Volume: 417.375
  Hydrophobic surface: 602.529  Hydrophilic surface: 158.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs01681527
ENAMINE-ZINC06590338