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NCID-ZINC01614161

 MMsINC code: MMs02264092
Type: Neutral
Formula: C21H29NO2
SMILES:   Oc1ccc(cc1CN(C)C)C(C(CC)c1ccc(O)cc1)CC
InChI:   InChI=1/C21H29NO2/c1-5-19(15-7-10-18(23)11-8-15)20(6-2)16-9-12-21(24)17(13-16)14-22(3)4/h7-13,19-20,23-24H,5-6,14H2,1-4H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.08461  SlogP: 5.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132318  Sterimol/B1: 2.13103  Sterimol/B2: 2.71123  Sterimol/B3: 5.47015
  Sterimol/B4: 7.37215  Sterimol/L: 17.2232 
 
 Surface and Volume Properties
  Accessible surface: 609.347  Positive charged surface: 453.817  Negative charged surface: 155.529  Volume: 349.875
  Hydrophobic surface: 471.739  Hydrophilic surface: 137.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02264093
NCID-ZINC01614161