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IFLAB-ZINC04315071

 MMsINC code: MMs02039177
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(Nc1c(cc(cc1C)C)C)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H28N4O/c1-15-12-16(2)22(17(3)13-15)26-21(28)14-27-10-8-18(9-11-27)23-24-19-6-4-5-7-20(19)25-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,24,25)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -4.78755  SlogP: 4.30626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522725  Sterimol/B1: 2.48477  Sterimol/B2: 3.08958  Sterimol/B3: 5.02169
  Sterimol/B4: 7.2765  Sterimol/L: 20.796 
 
 Surface and Volume Properties
  Accessible surface: 690.188  Positive charged surface: 467.464  Negative charged surface: 222.724  Volume: 383.875
  Hydrophobic surface: 632.183  Hydrophilic surface: 58.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02039178
IFLAB-ZINC04315071