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PUBCHEM-ZINC04185021

 MMsINC code: MMs03096949
Type: Neutral
Formula: C27H32N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)\C=C\c1ccccc1)c1ccccc1)CC(=O)NCCOC
InChI:   InChI=1/C27H32N4O4/c1-35-19-16-28-24(32)20-30-21-31(23-10-6-3-7-11-23)27(26(30)34)14-17-29(18-15-27)25(33)13-12-22-8-4-2-5-9-22/h2-13H,14-21H2,1H3,(H,28,32)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.577 g/mol  logS: -4.4411  SlogP: 2.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587892  Sterimol/B1: 3.09297  Sterimol/B2: 4.18622  Sterimol/B3: 4.21163
  Sterimol/B4: 10.4909  Sterimol/L: 22.9241 
 
 Surface and Volume Properties
  Accessible surface: 807.242  Positive charged surface: 548.062  Negative charged surface: 259.18  Volume: 461.625
  Hydrophobic surface: 699.57  Hydrophilic surface: 107.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.