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PUBCHEM-ZINC06621871

 MMsINC code: MMs03825474
Type: Ionized
Formula: C23H26N5O3+
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCC[NH+](C)C)C1=O)c1ccncc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-13-5-4-7-17(27)25-15)21(29)18-20(16-8-10-24-11-9-16)28(23(31)22(18)30)14-6-12-26(2)3/h4-5,7-11,13,18,20H,6,12,14H2,1-3H3/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -2.27522  SlogP: 0.66562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133045  Sterimol/B1: 2.37106  Sterimol/B2: 4.37258  Sterimol/B3: 5.79865
  Sterimol/B4: 9.11912  Sterimol/L: 17.7294 
 
 Surface and Volume Properties
  Accessible surface: 664.863  Positive charged surface: 462.612  Negative charged surface: 202.251  Volume: 409.875
  Hydrophobic surface: 477.508  Hydrophilic surface: 187.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03825469
PUBCHEM-ZINC06621871