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IFLAB-ZINC04279371

 MMsINC code: MMs02035487
Type: Tautomer
Formula: C23H28N2
SMILES:   [nH]1c2c(cccc2)c(C(N2CCC(CC2)C)c2ccc(cc2)C)c1C
InChI:   InChI=1/C23H28N2/c1-16-8-10-19(11-9-16)23(25-14-12-17(2)13-15-25)22-18(3)24-21-7-5-4-6-20(21)22/h4-11,17,23-24H,12-15H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.491 g/mol  logS: -5.37081  SlogP: 5.70154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392166  Sterimol/B1: 2.55659  Sterimol/B2: 4.10062  Sterimol/B3: 6.30469
  Sterimol/B4: 9.83444  Sterimol/L: 14.3468 
 
 Surface and Volume Properties
  Accessible surface: 599.673  Positive charged surface: 401.794  Negative charged surface: 195.759  Volume: 358.25
  Hydrophobic surface: 552.724  Hydrophilic surface: 46.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02035486
IFLAB-ZINC04279371