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NCID-ZINC01600576

 MMsINC code: MMs02253698
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)=93.8036 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: 0.0332483  Sterimol/B1: 2.17072  Sterimol/B2: 2.45212  Sterimol/B3: 4.3806
  Sterimol/B4: 10.3721  Sterimol/L: 18.505 
 
 Surface and Volume Properties
  Accessible surface: 690.347  Positive charged surface: 422.786  Negative charged surface: 262.382  Volume: 384.625
  Hydrophobic surface: 540.217  Hydrophilic surface: 150.13
 
 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


MMs02253699
NCID-ZINC01600576