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IBS-ZINC00958911

 MMsINC code: MMs01759299
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)CC(O)Cn1c2c(nc1C)cccc2)C
InChI:   InChI=1/C23H24N4O2/c1-15-24-19-8-4-6-10-21(19)26(15)13-16(28)14-27-20-9-5-3-7-17(20)18-11-12-25(2)23(29)22(18)27/h3-10,16,28H,11-14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.84352  SlogP: 3.52139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767009  Sterimol/B1: 2.40184  Sterimol/B2: 3.65235  Sterimol/B3: 3.68407
  Sterimol/B4: 10.1478  Sterimol/L: 15.8331 
 
 Surface and Volume Properties
  Accessible surface: 643.117  Positive charged surface: 428.932  Negative charged surface: 208.57  Volume: 379.625
  Hydrophobic surface: 579.245  Hydrophilic surface: 63.872
 
 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.