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KEYORGANICS-ZINC04024185

 MMsINC code: MMs02116671
Type: Neutral
Formula: C27H30N3+
SMILES:   [NH+]1(CCC(CC1)c1n[nH]c(c1)-c1c2c(ccc1)cccc2)Cc1cc(ccc1C)C
InChI:   InChI=1/C27H29N3/c1-19-10-11-20(2)23(16-19)18-30-14-12-22(13-15-30)26-17-27(29-28-26)25-9-5-7-21-6-3-4-8-24(21)25/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.558 g/mol  logS: -7.29811  SlogP: 5.07564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912108  Sterimol/B1: 2.26189  Sterimol/B2: 4.57515  Sterimol/B3: 4.69692
  Sterimol/B4: 7.65598  Sterimol/L: 19.3662 
 
 Surface and Volume Properties
  Accessible surface: 720.757  Positive charged surface: 469.045  Negative charged surface: 241.946  Volume: 423.25
  Hydrophobic surface: 656.641  Hydrophilic surface: 64.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02116672
KEYORGANICS-ZINC04024185