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PUBCHEM-ZINC05985229

 MMsINC code: MMs03477620
Type: Neutral
Formula: C20H27N3O
SMILES:   O(CCN(C)C)c1cc2c(cc1)C(NCC2)c1ncc(cc1)CC
InChI:   InChI=1/C20H27N3O/c1-4-15-5-8-19(22-14-15)20-18-7-6-17(24-12-11-23(2)3)13-16(18)9-10-21-20/h5-8,13-14,20-21H,4,9-12H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -2.59589  SlogP: 2.91494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696753  Sterimol/B1: 2.39886  Sterimol/B2: 3.52342  Sterimol/B3: 3.71788
  Sterimol/B4: 10.4639  Sterimol/L: 16.5999 
 
 Surface and Volume Properties
  Accessible surface: 632.567  Positive charged surface: 512.062  Negative charged surface: 120.506  Volume: 343.875
  Hydrophobic surface: 573.424  Hydrophilic surface: 59.143
 
 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


MMs03477621
PUBCHEM-ZINC05985229