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PUBCHEM-ZINC06043669

 MMsINC code: MMs03510118
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(C)c1c(cccc1OC)C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C22H25N3O2/c1-26-20-9-5-7-18(22(20)27-2)21(25-14-12-23-13-15-25)17-10-11-24-19-8-4-3-6-16(17)19/h3-11,21,23H,12-15H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -3.62931  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293499  Sterimol/B1: 4.15107  Sterimol/B2: 4.39635  Sterimol/B3: 5.39856
  Sterimol/B4: 8.73482  Sterimol/L: 14.1341 
 
 Surface and Volume Properties
  Accessible surface: 600.373  Positive charged surface: 464.435  Negative charged surface: 133.502  Volume: 361.5
  Hydrophobic surface: 540.47  Hydrophilic surface: 59.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03510119
PUBCHEM-ZINC06043669