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CHEMBRIDGE-ZINC02024755

 MMsINC code: MMs00700530
Type: Tautomer
Formula: C23H30N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CCCCN1C(CCCC1C)C
InChI:   InChI=1/C23H30N2/c1-18-10-9-11-19(2)24(18)16-7-8-17-25-22-14-5-3-12-20(22)21-13-4-6-15-23(21)25/h3-6,12-15,18-19H,7-11,16-17H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -5.12547  SlogP: 6.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595099  Sterimol/B1: 3.46708  Sterimol/B2: 3.97783  Sterimol/B3: 3.99724
  Sterimol/B4: 7.86516  Sterimol/L: 16.7956 
 
 Surface and Volume Properties
  Accessible surface: 633.598  Positive charged surface: 410.725  Negative charged surface: 212.024  Volume: 365.875
  Hydrophobic surface: 595.301  Hydrophilic surface: 38.297
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00700529
CHEMBRIDGE-ZINC02024755