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ENAMINE-ZINC06105435

 MMsINC code: MMs01656282
Type: Neutral
Formula: C23H30N5O3+
SMILES:   O=C1N(CC(=O)NCCCC)C(=O)N(c2[nH+]cn(c12)C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C23H29N5O3/c1-2-3-13-24-19(29)15-27-22(30)20-21(25-16-28(20)18-11-7-8-12-18)26(23(27)31)14-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.60453  SlogP: 3.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648988  Sterimol/B1: 3.65476  Sterimol/B2: 4.25383  Sterimol/B3: 6.77886
  Sterimol/B4: 6.9121  Sterimol/L: 18.6234 
 
 Surface and Volume Properties
  Accessible surface: 740.081  Positive charged surface: 536.101  Negative charged surface: 203.979  Volume: 418.375
  Hydrophobic surface: 580.138  Hydrophilic surface: 159.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01656283
ENAMINE-ZINC06105435