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NCID-ZINC01583637

 MMsINC code: MMs02240465
Type: Ionized
Formula: C22H29N5O4+2
SMILES:   Oc1c2c(-c3nn(c4c3c(C2=O)c(NCC[NH2+]CCO)cc4)CC[NH2+]CCO)ccc1
InChI:   InChI=1/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2/p+2

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Potential Energy
Epot(MMFF94)=95.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -2.89863  SlogP: -1.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178778  Sterimol/B1: 2.78166  Sterimol/B2: 3.23186  Sterimol/B3: 3.23219
  Sterimol/B4: 11.2273  Sterimol/L: 21.4529 
 
 Surface and Volume Properties
  Accessible surface: 739.227  Positive charged surface: 576.38  Negative charged surface: 158.652  Volume: 406.375
  Hydrophobic surface: 511.054  Hydrophilic surface: 228.173
 
 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:


MMs02240464
NCID-ZINC01583637