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NCID-ZINC05390482

 MMsINC code: MMs02458421
Type: Tautomer
Formula: C23H28N2
SMILES:   N12C(CCCC1)C(CCC2)CN1c2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C23H28N2/c1-3-12-22-18(8-1)16-19-9-2-4-13-23(19)25(22)17-20-10-7-15-24-14-6-5-11-21(20)24/h1-4,8-9,12-13,20-21H,5-7,10-11,14-17H2/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.491 g/mol  logS: -4.57433  SlogP: 4.99337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101448  Sterimol/B1: 2.40681  Sterimol/B2: 2.66659  Sterimol/B3: 4.80053
  Sterimol/B4: 9.59199  Sterimol/L: 13.7547 
 
 Surface and Volume Properties
  Accessible surface: 561.114  Positive charged surface: 404.82  Negative charged surface: 156.293  Volume: 349.625
  Hydrophobic surface: 555.472  Hydrophilic surface: 5.6420000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02458420
NCID-ZINC05390482