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NCID-ZINC05808523

MMsINC code: MMs02498576

Type: Neutral
Formula: C20H19N5O
SMILES:   O=C(NCCN(C)C)c1c2nc3c4ncccc4ccc3nc2ccc1
InChI:   InChI=1/C20H19N5O/c1-25(2)12-11-22-20(26)14-6-3-7-15-18(14)24-19-16(23-15)9-8-13-5-4-10-21-17(13)19/h3-10H,11-12H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -3.13212  SlogP: 2.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014069  Sterimol/B1: 2.4313  Sterimol/B2: 3.818  Sterimol/B3: 5.33212
  Sterimol/B4: 7.27684  Sterimol/L: 17.73 
 
 Surface and Volume Properties
  Accessible surface: 621.96  Positive charged surface: 448.852  Negative charged surface: 167.142  Volume: 333.625
  Hydrophobic surface: 519.81  Hydrophilic surface: 102.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02498577
NCID-ZINC05808523