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CHEMBLOCK-ZINC00060359

 MMsINC code: MMs00491985
Type: Neutral
Formula: C19H20N2O
SMILES:   O(CC)c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C19H20N2O/c1-2-22-14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,2,11-12H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -3.89756  SlogP: 3.89717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101724  Sterimol/B1: 2.66563  Sterimol/B2: 4.44328  Sterimol/B3: 5.11187
  Sterimol/B4: 6.71342  Sterimol/L: 16.0562 
 
 Surface and Volume Properties
  Accessible surface: 554.518  Positive charged surface: 376.781  Negative charged surface: 172.091  Volume: 298.875
  Hydrophobic surface: 488.061  Hydrophilic surface: 66.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00491986
CHEMBLOCK-ZINC00060359