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NCID-ZINC01717445

 MMsINC code: MMs02342878
Type: Neutral
Formula: C27H38N2O3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C(CCCCC1CN(C)C)CN(C)C
InChI:   InChI=1/C27H38N2O3/c1-28(2)19-21-13-11-12-14-22(20-29(3)4)25(21)32-26(30)27(31,23-15-7-5-8-16-23)24-17-9-6-10-18-24/h5-10,15-18,21-22,25,31H,11-14,19-20H2,1-4H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.612 g/mol  logS: -4.86323  SlogP: 4.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239977  Sterimol/B1: 4.31733  Sterimol/B2: 4.3361  Sterimol/B3: 6.22177
  Sterimol/B4: 8.82986  Sterimol/L: 14.015 
 
 Surface and Volume Properties
  Accessible surface: 709.298  Positive charged surface: 534.52  Negative charged surface: 174.778  Volume: 458.75
  Hydrophobic surface: 681.554  Hydrophilic surface: 27.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02342879
NCID-ZINC01717445