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IBS-ZINC05207785

 MMsINC code: MMs01930669
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H23N5O2/c29-21(27-23-25-19-7-3-4-8-20(19)26-23)16-11-9-15(10-12-16)13-28-14-24-18-6-2-1-5-17(18)22(28)30/h1-8,14-16H,9-13H2,(H2,25,26,27,29)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.78834  SlogP: 4.1236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770158  Sterimol/B1: 4.00591  Sterimol/B2: 4.03068  Sterimol/B3: 4.08163
  Sterimol/B4: 6.74468  Sterimol/L: 19.6768 
 
 Surface and Volume Properties
  Accessible surface: 660.883  Positive charged surface: 415.862  Negative charged surface: 245.021  Volume: 377.125
  Hydrophobic surface: 524.018  Hydrophilic surface: 136.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.