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ENAMINE-ZINC06507213

 MMsINC code: MMs01664180
Type: Neutral
Formula: C23H32N5O3+
SMILES:   O=C1NC(=O)N(c2[nH+]c(n(c12)CCCC)CCC(=O)Nc1cccc(C)c1C)CCC
InChI:   InChI=1/C23H31N5O3/c1-5-7-14-27-18(11-12-19(29)24-17-10-8-9-15(3)16(17)4)25-21-20(27)22(30)26-23(31)28(21)13-6-2/h8-10H,5-7,11-14H2,1-4H3,(H,24,29)(H,26,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -4.7227  SlogP: 3.63661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861459  Sterimol/B1: 2.47472  Sterimol/B2: 3.60285  Sterimol/B3: 4.99738
  Sterimol/B4: 12.3472  Sterimol/L: 18.801 
 
 Surface and Volume Properties
  Accessible surface: 761.282  Positive charged surface: 521.155  Negative charged surface: 240.128  Volume: 427.25
  Hydrophobic surface: 541.958  Hydrophilic surface: 219.324
 
 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


MMs01664181
ENAMINE-ZINC06507213