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CHEMDIV-ZINC03907181

MMsINC code: MMs00919464

Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(N(CC)CC)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1
InChI:   InChI=1/C21H23N5O/c1-4-25(5-2)20(27)18-14(3)23-21-24-16-8-6-7-9-17(16)26(21)19(18)15-10-12-22-13-11-15/h6-13,19H,4-5H2,1-3H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -4.06471  SlogP: 3.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276069  Sterimol/B1: 2.42402  Sterimol/B2: 4.80159  Sterimol/B3: 6.44479
  Sterimol/B4: 6.75639  Sterimol/L: 14.3527 
 
 Surface and Volume Properties
  Accessible surface: 598.496  Positive charged surface: 408.501  Negative charged surface: 189.995  Volume: 356.5
  Hydrophobic surface: 469.53  Hydrophilic surface: 128.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.