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NCID-ZINC04782891

 MMsINC code: MMs02405353
Type: Neutral
Formula: C24H24N+
SMILES:   [NH3+]C1C(C(=CCC1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N/c25-24-22(19-12-6-2-7-13-19)17-16-21(18-10-4-1-5-11-18)23(24)20-14-8-3-9-15-20/h1-16,22-24H,17,25H2/p+1/t22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.463 g/mol  logS: -4.97944  SlogP: 4.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158709  Sterimol/B1: 3.64463  Sterimol/B2: 3.77562  Sterimol/B3: 3.89333
  Sterimol/B4: 7.01187  Sterimol/L: 16.4764 
 
 Surface and Volume Properties
  Accessible surface: 598.369  Positive charged surface: 377.744  Negative charged surface: 220.625  Volume: 356.25
  Hydrophobic surface: 551.21  Hydrophilic surface: 47.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02405354
NCID-ZINC04782891