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IBS-ZINC02275258

 MMsINC code: MMs01821599
Type: Ionized
Formula: C24H30N3O+
SMILES:   O=C(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C24H29N3O/c1-17-8-7-11-21(18(17)2)27-14-12-26(13-15-27)16-23(28)24-19(3)25(4)22-10-6-5-9-20(22)24/h5-11H,12-16H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.524 g/mol  logS: -4.56557  SlogP: 3.05056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779792  Sterimol/B1: 2.41803  Sterimol/B2: 4.3473  Sterimol/B3: 6.18915
  Sterimol/B4: 6.31495  Sterimol/L: 18.9494 
 
 Surface and Volume Properties
  Accessible surface: 674.775  Positive charged surface: 464.025  Negative charged surface: 205.645  Volume: 401.875
  Hydrophobic surface: 620.126  Hydrophilic surface: 54.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01821598
IBS-ZINC02275258