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IBS-ZINC02368911

 MMsINC code: MMs01845425
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(N2CCN(CC2C)c2ncnc3c2[nH]c2cc(OC)ccc23)ccc1
InChI:   InChI=1/C23H25N5O2/c1-15-13-27(9-10-28(15)16-5-4-6-17(11-16)29-2)23-22-21(24-14-25-23)19-8-7-18(30-3)12-20(19)26-22/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.93035  SlogP: 3.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321041  Sterimol/B1: 3.28926  Sterimol/B2: 3.85551  Sterimol/B3: 4.17753
  Sterimol/B4: 7.33767  Sterimol/L: 20.8718 
 
 Surface and Volume Properties
  Accessible surface: 685.79  Positive charged surface: 510.243  Negative charged surface: 169.29  Volume: 388.75
  Hydrophobic surface: 553.575  Hydrophilic surface: 132.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.