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PUBCHEM-ZINC02017366

 MMsINC code: MMs02853162
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(CCN(CC)CC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2C)cc1
InChI:   InChI=1/C25H32N2O3/c1-6-26(7-2)15-16-30-20-13-14-23-21(17-20)24(25(28)29-8-3)19(5)27(23)22-12-10-9-11-18(22)4/h9-14,17H,6-8,15-16H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.17814  SlogP: 5.14464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778438  Sterimol/B1: 3.73482  Sterimol/B2: 3.86232  Sterimol/B3: 4.99595
  Sterimol/B4: 10.5651  Sterimol/L: 16.943 
 
 Surface and Volume Properties
  Accessible surface: 752.872  Positive charged surface: 511.042  Negative charged surface: 237.079  Volume: 426.375
  Hydrophobic surface: 650.262  Hydrophilic surface: 102.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02853163
PUBCHEM-ZINC02017366