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CHEMBLOCK-ZINC04357366

 MMsINC code: MMs00548861
Type: Neutral
Formula: C27H27N2+
SMILES:   [NH+]12CCCC1(c1n(c3c(c1CC2)cccc3)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H26N2/c1-3-10-21(11-4-1)20-29-25-15-8-7-14-23(25)24-16-19-28-18-9-17-27(28,26(24)29)22-12-5-2-6-13-22/h1-8,10-15H,9,16-20H2/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.527 g/mol  logS: -5.84082  SlogP: 4.74587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337715  Sterimol/B1: 2.15836  Sterimol/B2: 4.49424  Sterimol/B3: 4.77403
  Sterimol/B4: 10.1476  Sterimol/L: 14.0552 
 
 Surface and Volume Properties
  Accessible surface: 592.243  Positive charged surface: 420.986  Negative charged surface: 167.655  Volume: 401.625
  Hydrophobic surface: 562.234  Hydrophilic surface: 30.009
 
 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: 0
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Ions/Tautomers related molecules


MMs00548862
CHEMBLOCK-ZINC04357366