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CHEMDIV-ZINC02369493

MMsINC code: MMs00874608

Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C22H23N5O2/c1-15-5-4-6-17(11-15)27-22-18(13-26-27)21(24-14-25-22)23-10-9-16-7-8-19(28-2)20(12-16)29-3/h4-8,11-14H,9-10H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.5646  SlogP: 3.79569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409104  Sterimol/B1: 3.62837  Sterimol/B2: 3.83591  Sterimol/B3: 4.24386
  Sterimol/B4: 5.54333  Sterimol/L: 22.4143 
 
 Surface and Volume Properties
  Accessible surface: 705.953  Positive charged surface: 515.815  Negative charged surface: 184.603  Volume: 380.375
  Hydrophobic surface: 604.964  Hydrophilic surface: 100.989
 
 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: no related molecules available.