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IBS-ZINC05157033

 MMsINC code: MMs01925474
Type: Neutral
Formula: C27H37N3O2
SMILES:   OC12C(CCCC1)C(N(CC2)CC(=O)Nc1ccccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C27H37N3O2/c1-3-29(4-2)23-15-13-21(14-16-23)26-24-12-8-9-17-27(24,32)18-19-30(26)20-25(31)28-22-10-6-5-7-11-22/h5-7,10-11,13-16,24,26,32H,3-4,8-9,12,17-20H2,1-2H3,(H,28,31)/t24-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -5.32836  SlogP: 4.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156864  Sterimol/B1: 2.36575  Sterimol/B2: 3.34083  Sterimol/B3: 6.57628
  Sterimol/B4: 11.0589  Sterimol/L: 16.2982 
 
 Surface and Volume Properties
  Accessible surface: 750.674  Positive charged surface: 541.978  Negative charged surface: 208.696  Volume: 452.75
  Hydrophobic surface: 631.89  Hydrophilic surface: 118.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01925475
IBS-ZINC05157033