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PUBCHEM-ZINC03689794

 MMsINC code: MMs03043257
Type: Neutral
Formula: C30H28N2
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C30H28N2/c31-20-8-7-13-27-28-21-26(23-11-5-2-6-12-23)18-19-29(28)32-30(27)25-16-14-24(15-17-25)22-9-3-1-4-10-22/h1-6,9-12,14-19,21,32H,7-8,13,20,31H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.568 g/mol  logS: -9.05265  SlogP: 7.45027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452832  Sterimol/B1: 3.4192  Sterimol/B2: 3.74826  Sterimol/B3: 5.06695
  Sterimol/B4: 8.14763  Sterimol/L: 22.0689 
 
 Surface and Volume Properties
  Accessible surface: 756.064  Positive charged surface: 431.188  Negative charged surface: 298.925  Volume: 439.5
  Hydrophobic surface: 665.619  Hydrophilic surface: 90.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03043258
PUBCHEM-ZINC03689794