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PUBCHEM-ZINC06715359

 MMsINC code: MMs03848799
Type: Neutral
Formula: C21H23N3O
SMILES:   O(C)c1cc(ccc1)C(N1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H23N3O/c1-25-20-4-2-3-17(14-20)21(24-11-9-22-10-12-24)18-5-6-19-15-23-8-7-16(19)13-18/h2-8,13-15,21-22H,9-12H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -3.61013  SlogP: 3.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180133  Sterimol/B1: 2.1307  Sterimol/B2: 3.31146  Sterimol/B3: 4.83028
  Sterimol/B4: 10.3396  Sterimol/L: 14.393 
 
 Surface and Volume Properties
  Accessible surface: 590.387  Positive charged surface: 457.47  Negative charged surface: 122.947  Volume: 338.125
  Hydrophobic surface: 532.311  Hydrophilic surface: 58.076
 
 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


MMs03848800
PUBCHEM-ZINC06715359