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CHEMBLOCK-ZINC02333234

 MMsINC code: MMs00531216
Type: Neutral
Formula: C17H21N2O2P
SMILES:   P(O)(=O)(CCn1c2c(c3c1cccc3)cccc2)CN(C)C
InChI:   InChI=1/C17H21N2O2P/c1-18(2)13-22(20,21)12-11-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10H,11-13H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -2.43996  SlogP: 2.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544111  Sterimol/B1: 2.36501  Sterimol/B2: 4.51223  Sterimol/B3: 5.17472
  Sterimol/B4: 6.74637  Sterimol/L: 15.4854 
 
 Surface and Volume Properties
  Accessible surface: 572.899  Positive charged surface: 368.693  Negative charged surface: 192.842  Volume: 310
  Hydrophobic surface: 510.061  Hydrophilic surface: 62.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00531217
CHEMBLOCK-ZINC02333234