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PUBCHEM-ZINC05888740

 MMsINC code: MMs03430545
Type: Ionized
Formula: C19H28N5O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH2+]CC1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C19H27N5O3/c1-25-15-7-12(8-16(26-2)17(15)27-3)10-22-9-11-4-5-14-13(6-11)18(20)24-19(21)23-14/h7-8,11,22H,4-6,9-10H2,1-3H3,(H4,20,21,23,24)/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -2.95401  SlogP: 0.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947951  Sterimol/B1: 1.9913  Sterimol/B2: 2.22824  Sterimol/B3: 5.94878
  Sterimol/B4: 8.91994  Sterimol/L: 19.1482 
 
 Surface and Volume Properties
  Accessible surface: 688.834  Positive charged surface: 589.507  Negative charged surface: 99.3271  Volume: 368.125
  Hydrophobic surface: 469.68  Hydrophilic surface: 219.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03430544
PUBCHEM-ZINC05888740