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ENAMINE-ZINC00090423

 MMsINC code: MMs01223751
Type: Ionized
Formula: C21H26N3+
SMILES:   [NH+]1(CCN(CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccccc1
InChI:   InChI=1/C21H25N3/c1-16-20(18-10-6-7-11-19(18)22-16)21(17-8-4-3-5-9-17)24-14-12-23(2)13-15-24/h3-11,21-22H,12-15H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -3.64986  SlogP: 2.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346184  Sterimol/B1: 2.14156  Sterimol/B2: 6.13473  Sterimol/B3: 6.34468
  Sterimol/B4: 7.80929  Sterimol/L: 13.15 
 
 Surface and Volume Properties
  Accessible surface: 577.443  Positive charged surface: 416.024  Negative charged surface: 160.857  Volume: 343.375
  Hydrophobic surface: 539.126  Hydrophilic surface: 38.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01223749
ENAMINE-ZINC00090423