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PUBCHEM-ZINC06912106

 MMsINC code: MMs03901711
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O(C(=O)c1ccccc1Nc1ncnc2n(CCC[NH+](C)C)c(C)c(c12)C)C
InChI:   InChI=1/C21H27N5O2/c1-14-15(2)26(12-8-11-25(3)4)20-18(14)19(22-13-23-20)24-17-10-7-6-9-16(17)21(27)28-5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.57115  SlogP: 2.37934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349091  Sterimol/B1: 2.97419  Sterimol/B2: 3.47627  Sterimol/B3: 3.99286
  Sterimol/B4: 8.46966  Sterimol/L: 19.0138 
 
 Surface and Volume Properties
  Accessible surface: 689.245  Positive charged surface: 549.511  Negative charged surface: 133.775  Volume: 388.25
  Hydrophobic surface: 559.141  Hydrophilic surface: 130.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03901710
PUBCHEM-ZINC06912106