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ENAMINE-ZINC04162703

 MMsINC code: MMs01531982
Type: Neutral
Formula: C24H27N5+2
SMILES:   [nH+]1ccccc1N1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C24H25N5/c1-18-23(19-8-2-3-9-20(19)27-18)24(21-10-4-6-12-25-21)29-16-14-28(15-17-29)22-11-5-7-13-26-22/h2-13,24,27H,14-17H2,1H3/p+2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.515 g/mol  logS: -3.39723  SlogP: 2.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139657  Sterimol/B1: 2.47919  Sterimol/B2: 6.13372  Sterimol/B3: 6.8012
  Sterimol/B4: 7.02777  Sterimol/L: 15.9977 
 
 Surface and Volume Properties
  Accessible surface: 666.537  Positive charged surface: 467.32  Negative charged surface: 198.101  Volume: 397.625
  Hydrophobic surface: 578.64  Hydrophilic surface: 87.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01531983
ENAMINE-ZINC04162703


MMs01531984
ENAMINE-ZINC04162703