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CHEMBLOCK-ZINC04593973

 MMsINC code: MMs00560279
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)
C
InChI:   InChI=1/C25H30N4O2/c1-24(2)14-18(15-25(3,4)28-24)26-21(30)16-29-23(31)20-13-9-8-12-19(20)22(27-29)17-10-6-5-7-11-17/h5-13,18,28H,14-16H2,1-4H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.6297  SlogP: 2.294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831368  Sterimol/B1: 2.88911  Sterimol/B2: 3.73742  Sterimol/B3: 5.77629
  Sterimol/B4: 7.88224  Sterimol/L: 18.2756 
 
 Surface and Volume Properties
  Accessible surface: 721.98  Positive charged surface: 475.941  Negative charged surface: 246.039  Volume: 426.75
  Hydrophobic surface: 565.927  Hydrophilic surface: 156.053
 
 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:


MMs00560278
CHEMBLOCK-ZINC04593973