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PUBCHEM-ZINC03703373

 MMsINC code: MMs03049876
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(CC)c1cc2c(cc1OC)CCNC2c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H22N2O2/c1-3-25-20-12-18-15(11-19(20)24-2)7-9-23-21(18)16-4-5-17-13-22-8-6-14(17)10-16/h4-6,8,10-13,21,23H,3,7,9H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.12486  SlogP: 3.97267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126679  Sterimol/B1: 1.99059  Sterimol/B2: 3.30417  Sterimol/B3: 4.48599
  Sterimol/B4: 10.6583  Sterimol/L: 15.2228 
 
 Surface and Volume Properties
  Accessible surface: 593.056  Positive charged surface: 448.539  Negative charged surface: 138.072  Volume: 332.625
  Hydrophobic surface: 521.603  Hydrophilic surface: 71.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03049877
PUBCHEM-ZINC03703373