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AURORAFEINCHEMIE-ZINC02019529

 MMsINC code: MMs00449288
Type: Neutral
Formula: C23H26N+
SMILES:   [NH2+](C(C)c1ccccc1)CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.468 g/mol  logS: -5.1018  SlogP: 4.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106823  Sterimol/B1: 3.74981  Sterimol/B2: 4.03916  Sterimol/B3: 4.06861
  Sterimol/B4: 7.70246  Sterimol/L: 16.321 
 
 Surface and Volume Properties
  Accessible surface: 632.875  Positive charged surface: 389.397  Negative charged surface: 243.478  Volume: 357
  Hydrophobic surface: 597.175  Hydrophilic surface: 35.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00449289
AURORAFEINCHEMIE-ZINC02019529