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NCID-ZINC05389806

 MMsINC code: MMs02458036
Type: Tautomer
Formula: C23H29N3
SMILES:   N(CCC1(Cc2c(N(c3c1cccc3)CC)cccc2)C#N)(CC)CC
InChI:   InChI=1/C23H29N3/c1-4-25(5-2)16-15-23(18-24)17-19-11-7-9-13-21(19)26(6-3)22-14-10-8-12-20(22)23/h7-14H,4-6,15-17H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.506 g/mol  logS: -4.56283  SlogP: 4.89395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224621  Sterimol/B1: 2.41702  Sterimol/B2: 4.77558  Sterimol/B3: 6.1937
  Sterimol/B4: 7.76351  Sterimol/L: 15.0116 
 
 Surface and Volume Properties
  Accessible surface: 600.13  Positive charged surface: 381.2  Negative charged surface: 218.93  Volume: 374.625
  Hydrophobic surface: 483.347  Hydrophilic surface: 116.783
 
 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:


MMs02458035
NCID-ZINC05389806