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ASINEX-ZINC00715384

 MMsINC code: MMs00152629
Type: Neutral
Formula: C37H44N4O
SMILES:   OC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)CN1CCN(CC1)C(c1ccccc1)c1cc
ccc1
InChI:   InChI=1/C37H44N4O/c42-35(29-38-21-25-40(26-22-38)36(31-13-5-1-6-14-31)32-15-7-2-8-16-32)30-39-23-27-41(28-24-39)37(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-20,35-37,42H,21-30H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.786 g/mol  logS: -6.34884  SlogP: 5.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040854  Sterimol/B1: 2.61831  Sterimol/B2: 3.40358  Sterimol/B3: 4.67323
  Sterimol/B4: 9.21878  Sterimol/L: 24.019 
 
 Surface and Volume Properties
  Accessible surface: 943.628  Positive charged surface: 652.702  Negative charged surface: 290.926  Volume: 589
  Hydrophobic surface: 901.335  Hydrophilic surface: 42.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00152630
ASINEX-ZINC00715384