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NCID-ZINC04706961

 MMsINC code: MMs02395219
Type: Neutral
Formula: C19H20N2O3
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCNCCO)ccc2C
InChI:   InChI=1/C19H20N2O3/c1-12-6-7-15(21-9-8-20-10-11-22)17-16(12)18(23)13-4-2-3-5-14(13)19(17)24/h2-7,20-22H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.71978  SlogP: 1.76422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147146  Sterimol/B1: 2.3556  Sterimol/B2: 2.50323  Sterimol/B3: 2.87838
  Sterimol/B4: 9.58221  Sterimol/L: 17.581 
 
 Surface and Volume Properties
  Accessible surface: 596.437  Positive charged surface: 408.401  Negative charged surface: 188.036  Volume: 314.75
  Hydrophobic surface: 461.808  Hydrophilic surface: 134.629
 
 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


MMs02395220
NCID-ZINC04706961