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PUBCHEM-ZINC00329880

 MMsINC code: MMs02656309
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C(N1CC(CCC1)C(=O)NCCc1ncccc1)c1nccnc1
InChI:   InChI=1/C18H21N5O2/c24-17(22-8-6-15-5-1-2-7-20-15)14-4-3-11-23(13-14)18(25)16-12-19-9-10-21-16/h1-2,5,7,9-10,12,14H,3-4,6,8,11,13H2,(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -0.26724  SlogP: 1.08267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321598  Sterimol/B1: 2.58238  Sterimol/B2: 3.79836  Sterimol/B3: 4.32613
  Sterimol/B4: 5.52667  Sterimol/L: 20.4309 
 
 Surface and Volume Properties
  Accessible surface: 618.151  Positive charged surface: 468.997  Negative charged surface: 149.154  Volume: 323.625
  Hydrophobic surface: 512.027  Hydrophilic surface: 106.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.