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PUBCHEM-ZINC05425031

 MMsINC code: MMs03266315
Type: Ionized
Formula: C19H26N5O5+
SMILES:   Oc1cc(cc(O)c1)C(O)C[NH2+]C(CCn1c2c(nc1)N(C)C(=O)N(C)C2=O)C
InChI:   InChI=1/C19H25N5O5/c1-11(20-9-15(27)12-6-13(25)8-14(26)7-12)4-5-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h6-8,10-11,15,20,25-27H,4-5,9H2,1-3H3/p+1/t11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -1.80132  SlogP: 0.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802863  Sterimol/B1: 2.4874  Sterimol/B2: 2.50587  Sterimol/B3: 5.30698
  Sterimol/B4: 9.15652  Sterimol/L: 17.6687 
 
 Surface and Volume Properties
  Accessible surface: 653.662  Positive charged surface: 495.552  Negative charged surface: 158.11  Volume: 376.75
  Hydrophobic surface: 426.874  Hydrophilic surface: 226.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03266314
PUBCHEM-ZINC05425031