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PUBCHEM-ZINC06710697

 MMsINC code: MMs03845938
Type: Neutral
Formula: C20H27N3O
SMILES:   O(CCN(CC)CC)c1cc2c(cc1)C(NCC2)c1ncccc1
InChI:   InChI=1/C20H27N3O/c1-3-23(4-2)13-14-24-17-8-9-18-16(15-17)10-12-22-20(18)19-7-5-6-11-21-19/h5-9,11,15,20,22H,3-4,10,12-14H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -2.57462  SlogP: 3.13277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091593  Sterimol/B1: 2.46419  Sterimol/B2: 4.93476  Sterimol/B3: 5.52186
  Sterimol/B4: 6.44516  Sterimol/L: 16.0204 
 
 Surface and Volume Properties
  Accessible surface: 633.436  Positive charged surface: 476.568  Negative charged surface: 156.868  Volume: 343.875
  Hydrophobic surface: 554.725  Hydrophilic surface: 78.711
 
 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


MMs03845939
PUBCHEM-ZINC06710697