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PUBCHEM-ZINC03956248

 MMsINC code: MMs03085716
Type: Neutral
Formula: C18H21N5O
SMILES:   O=C(N1CC2(CCC1)CCN(C2)c1ncccn1)c1ccncc1
InChI:   InChI=1/C18H21N5O/c24-16(15-3-9-19-10-4-15)22-11-1-5-18(13-22)6-12-23(14-18)17-20-7-2-8-21-17/h2-4,7-10H,1,5-6,11-14H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -2.24711  SlogP: 2.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907458  Sterimol/B1: 2.47223  Sterimol/B2: 3.4449  Sterimol/B3: 3.77921
  Sterimol/B4: 8.01929  Sterimol/L: 15.5555 
 
 Surface and Volume Properties
  Accessible surface: 548.585  Positive charged surface: 430.387  Negative charged surface: 118.198  Volume: 313.125
  Hydrophobic surface: 474.63  Hydrophilic surface: 73.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.