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IBS-ZINC05248662

 MMsINC code: MMs01934547
Type: Ionized
Formula: C24H27N4O3+
SMILES:   OC1=C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CC[NH+](C)C)C1=O)c1cccc
c1
InChI:   InChI=1/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,30H,13-14H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -3.4502  SlogP: 1.89742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263211  Sterimol/B1: 2.62688  Sterimol/B2: 2.75057  Sterimol/B3: 7.98438
  Sterimol/B4: 9.18757  Sterimol/L: 15.7588 
 
 Surface and Volume Properties
  Accessible surface: 679.461  Positive charged surface: 457.007  Negative charged surface: 222.455  Volume: 415.25
  Hydrophobic surface: 511.402  Hydrophilic surface: 168.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01934543
IBS-ZINC05248662