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PUBCHEM-ZINC03737335

 MMsINC code: MMs03064551
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cccc1)C(C)C
InChI:   InChI=1/C21H24N2O/c1-13(2)14-8-9-19(24-3)17(12-14)20-21-16(10-11-22-20)15-6-4-5-7-18(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -5.07471  SlogP: 4.63047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237788  Sterimol/B1: 3.92111  Sterimol/B2: 4.14469  Sterimol/B3: 4.85551
  Sterimol/B4: 6.79434  Sterimol/L: 15.0639 
 
 Surface and Volume Properties
  Accessible surface: 594.089  Positive charged surface: 420.928  Negative charged surface: 167.474  Volume: 332.5
  Hydrophobic surface: 526.754  Hydrophilic surface: 67.335
 
 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


MMs03064552
PUBCHEM-ZINC03737335