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ENAMINE-ZINC03215980

 MMsINC code: MMs01310014
Type: Ionized
Formula: C20H25N6O+
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C20H24N6O/c1-13-10-14(2)23-20(22-13)26-18(11-15(3)25-26)24-19(27)12-21-16(4)17-8-6-5-7-9-17/h5-11,16,21H,12H2,1-4H3,(H,24,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -4.33457  SlogP: 1.94616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356284  Sterimol/B1: 2.12847  Sterimol/B2: 3.60212  Sterimol/B3: 3.7372
  Sterimol/B4: 10.5094  Sterimol/L: 19.2593 
 
 Surface and Volume Properties
  Accessible surface: 684.442  Positive charged surface: 431.313  Negative charged surface: 253.128  Volume: 369.25
  Hydrophobic surface: 575.994  Hydrophilic surface: 108.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01310013
ENAMINE-ZINC03215980