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CHEMBLOCK-ZINC04357366

 MMsINC code: MMs00548862
Type: Tautomer
Formula: C27H26N2
SMILES:   n1(c2c(CCN3CCCC23c2ccccc2)c2c1cccc2)Cc1ccccc1
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/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.519 g/mol  logS: -5.86521  SlogP: 6.16297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314506  Sterimol/B1: 2.40174  Sterimol/B2: 4.54941  Sterimol/B3: 4.89296
  Sterimol/B4: 9.92124  Sterimol/L: 12.9682 
 
 Surface and Volume Properties
  Accessible surface: 583.537  Positive charged surface: 384.1  Negative charged surface: 195.485  Volume: 389.625
  Hydrophobic surface: 571.273  Hydrophilic surface: 12.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00548861
CHEMBLOCK-ZINC04357366