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NCID-ZINC05495508

 MMsINC code: MMs02467113
Type: Neutral
Formula: C24H26N2O2
SMILES:   OC(=O)CCN(CCCC)c1ccc(cc1)\C=C/c1c2c(ncc1)cccc2
InChI:   InChI=1/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/b11-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.69697  SlogP: 5.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702072  Sterimol/B1: 2.46253  Sterimol/B2: 3.40864  Sterimol/B3: 3.97603
  Sterimol/B4: 10.5719  Sterimol/L: 17.4517 
 
 Surface and Volume Properties
  Accessible surface: 664.417  Positive charged surface: 417.091  Negative charged surface: 244.614  Volume: 382.875
  Hydrophobic surface: 510.093  Hydrophilic surface: 154.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02467114
NCID-ZINC05495508