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NCID-ZINC01582890

 MMsINC code: MMs02239847
Type: Ionized
Formula: C21H27N5O4+2
SMILES:   Oc1c2c(-c3nn(c4c3c(C2=O)c(NCC[NH2+]C)cc4)CC[NH2+]CCO)c(O)cc1
InChI:   InChI=1/C21H25N5O4/c1-22-6-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,22-24,27-29H,6-11H2,1H3/p+2

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Potential Energy
Epot(MMFF94)=88.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -2.73922  SlogP: -0.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208899  Sterimol/B1: 2.98173  Sterimol/B2: 3.1369  Sterimol/B3: 3.73204
  Sterimol/B4: 10.5035  Sterimol/L: 19.6556 
 
 Surface and Volume Properties
  Accessible surface: 709.019  Positive charged surface: 551.783  Negative charged surface: 151.554  Volume: 387.875
  Hydrophobic surface: 461.671  Hydrophilic surface: 247.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02239846
NCID-ZINC01582890