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PUBCHEM-ZINC06393427

 MMsINC code: MMs03704320
Type: Neutral
Formula: C23H22N4
SMILES:   n1cc(cc2c1cccc2)C(N1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C23H22N4/c1-2-4-22-18(3-1)14-21(16-26-22)23(27-11-9-24-10-12-27)19-5-6-20-15-25-8-7-17(20)13-19/h1-8,13-16,23-24H,9-12H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -4.14829  SlogP: 3.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174912  Sterimol/B1: 3.09879  Sterimol/B2: 3.43636  Sterimol/B3: 4.92561
  Sterimol/B4: 9.37518  Sterimol/L: 14.8614 
 
 Surface and Volume Properties
  Accessible surface: 615.649  Positive charged surface: 436.766  Negative charged surface: 163.091  Volume: 356.875
  Hydrophobic surface: 547.599  Hydrophilic surface: 68.05
 
 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


MMs03704321
PUBCHEM-ZINC06393427