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IBS-ZINC05490042

 MMsINC code: MMs01953626
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1ccc(N2CCN(CC2C)C(C(=O)c2c3c([nH]c2)cccc3)C)cc1
InChI:   InChI=1/C23H27N3O2/c1-16-15-25(12-13-26(16)18-8-10-19(28-3)11-9-18)17(2)23(27)21-14-24-22-7-5-4-6-20(21)22/h4-11,14,16-17,24H,12-13,15H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.45297  SlogP: 3.9584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042528  Sterimol/B1: 2.17862  Sterimol/B2: 2.36532  Sterimol/B3: 4.55448
  Sterimol/B4: 7.80579  Sterimol/L: 20.3403 
 
 Surface and Volume Properties
  Accessible surface: 654.413  Positive charged surface: 440.023  Negative charged surface: 208.113  Volume: 379.75
  Hydrophobic surface: 538.245  Hydrophilic surface: 116.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01953627
IBS-ZINC05490042