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ENAMINE-ZINC03359255

 MMsINC code: MMs01394815
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O=C(NCC[NH+](CC)CC)c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C24H28N4O2/c1-3-28(4-2)17-16-25-23(29)19-12-14-20(15-13-19)26-24(30)27-22-11-7-9-18-8-5-6-10-21(18)22/h5-15H,3-4,16-17H2,1-2H3,(H,25,29)(H2,26,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.80398  SlogP: 3.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259724  Sterimol/B1: 2.29832  Sterimol/B2: 4.62017  Sterimol/B3: 5.44152
  Sterimol/B4: 6.61354  Sterimol/L: 23.6309 
 
 Surface and Volume Properties
  Accessible surface: 755.471  Positive charged surface: 482.408  Negative charged surface: 261.93  Volume: 417.875
  Hydrophobic surface: 604.589  Hydrophilic surface: 150.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01394814
ENAMINE-ZINC03359255