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NCID-ZINC04782894

 MMsINC code: MMs02405359
Type: Neutral
Formula: C24H26N+
SMILES:   [NH3+]C1C(C(CCC1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H25N/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/h1-15,21-24H,16-17,25H2/p+1/t21-,22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.479 g/mol  logS: -5.23513  SlogP: 4.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149304  Sterimol/B1: 2.67064  Sterimol/B2: 3.56358  Sterimol/B3: 4.36235
  Sterimol/B4: 8.3662  Sterimol/L: 16.3536 
 
 Surface and Volume Properties
  Accessible surface: 600.683  Positive charged surface: 383.424  Negative charged surface: 217.258  Volume: 362.25
  Hydrophobic surface: 566  Hydrophilic surface: 34.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs02405360
NCID-ZINC04782894