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ENAMINE-ZINC06551544

 MMsINC code: MMs01671708
Type: Neutral
Formula: C22H29N4O3+
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C22H28N4O3/c1-16(2)20(24-21(27)17-7-9-18(29-3)10-8-17)22(28)26-14-12-25(13-15-26)19-6-4-5-11-23-19/h4-11,16,20H,12-15H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -3.27804  SlogP: 1.6125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548922  Sterimol/B1: 2.29049  Sterimol/B2: 4.0562  Sterimol/B3: 4.4871
  Sterimol/B4: 7.68249  Sterimol/L: 22.2005 
 
 Surface and Volume Properties
  Accessible surface: 695.147  Positive charged surface: 505.785  Negative charged surface: 189.362  Volume: 402
  Hydrophobic surface: 548.529  Hydrophilic surface: 146.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01671709
ENAMINE-ZINC06551544