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PUBCHEM-ZINC05397023

 MMsINC code: MMs03257606
Type: Neutral
Formula: C21H23N5O
SMILES:   OCCNC1Nc2n(N=C(C1)C)c(c(n2)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H23N5O/c1-15-14-18(22-12-13-27)23-21-24-19(16-8-4-2-5-9-16)20(26(21)25-15)17-10-6-3-7-11-17/h2-11,18,22,27H,12-14H2,1H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -5.09296  SlogP: 3.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156927  Sterimol/B1: 3.05264  Sterimol/B2: 3.77258  Sterimol/B3: 5.29956
  Sterimol/B4: 9.02569  Sterimol/L: 14.4031 
 
 Surface and Volume Properties
  Accessible surface: 636.155  Positive charged surface: 433.406  Negative charged surface: 202.749  Volume: 358.875
  Hydrophobic surface: 532.996  Hydrophilic surface: 103.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.