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PUBCHEM-ZINC05929895

 MMsINC code: MMs03448760
Type: Neutral
Formula: C21H24N2O2
SMILES:   Oc1cc-2c(CCc3c-2n(c2c3cc(O)cc2)CC(N(C)C)C)cc1
InChI:   InChI=1/C21H24N2O2/c1-13(22(2)3)12-23-20-9-7-16(25)11-19(20)17-8-5-14-4-6-15(24)10-18(14)21(17)23/h4,6-7,9-11,13,24-25H,5,8,12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.99752  SlogP: 4.03454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103511  Sterimol/B1: 2.40772  Sterimol/B2: 4.80555  Sterimol/B3: 6.75585
  Sterimol/B4: 6.91142  Sterimol/L: 12.7533 
 
 Surface and Volume Properties
  Accessible surface: 562.559  Positive charged surface: 400.365  Negative charged surface: 157.84  Volume: 335.75
  Hydrophobic surface: 445.58  Hydrophilic surface: 116.979
 
 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


MMs03448761
PUBCHEM-ZINC05929895