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ENAMINE-ZINC06509450

 MMsINC code: MMs01665833
Type: Neutral
Formula: C22H30N5O3+
SMILES:   O=C1NC(=O)N(c2[nH+]c(n(c12)CCCC)CCC(=O)Nc1ccccc1C)CCC
InChI:   InChI=1/C22H29N5O3/c1-4-6-14-26-17(11-12-18(28)23-16-10-8-7-9-15(16)3)24-20-19(26)21(29)25-22(30)27(20)13-5-2/h7-10H,4-6,11-14H2,1-3H3,(H,23,28)(H,25,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.99018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.24878  SlogP: 3.32819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795285  Sterimol/B1: 2.39815  Sterimol/B2: 3.85208  Sterimol/B3: 4.22265
  Sterimol/B4: 11.8869  Sterimol/L: 18.3934 
 
 Surface and Volume Properties
  Accessible surface: 736.962  Positive charged surface: 502.103  Negative charged surface: 234.859  Volume: 411.625
  Hydrophobic surface: 520.745  Hydrophilic surface: 216.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01665834
ENAMINE-ZINC06509450