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NCID-ZINC02046451

 MMsINC code: MMs02379860
Type: Tautomer
Formula: C21H22N2
SMILES:   n1c-2c(cc3c1cccc3)C(N(C)C)C(c1c-2cccc1)(C)C
InChI:   InChI=1/C21H22N2/c1-21(2)17-11-7-6-10-15(17)19-16(20(21)23(3)4)13-14-9-5-8-12-18(14)22-19/h5-13,20H,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.421 g/mol  logS: -4.82746  SlogP: 4.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201598  Sterimol/B1: 2.00277  Sterimol/B2: 4.39612  Sterimol/B3: 6.43843
  Sterimol/B4: 6.91635  Sterimol/L: 13.6817 
 
 Surface and Volume Properties
  Accessible surface: 518.1  Positive charged surface: 343.547  Negative charged surface: 168.09  Volume: 312.875
  Hydrophobic surface: 474.263  Hydrophilic surface: 43.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02379859
NCID-ZINC02046451