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PUBCHEM-ZINC04185180

 MMsINC code: MMs03096988
Type: Neutral
Formula: C27H35N5O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)Nc1ccc(cc1)CC)c1ccccc1)CC(=O)NCCOC
InChI:   InChI=1/C27H35N5O4/c1-3-21-9-11-22(12-10-21)29-26(35)30-16-13-27(14-17-30)25(34)31(19-24(33)28-15-18-36-2)20-32(27)23-7-5-4-6-8-23/h4-12H,3,13-20H2,1-2H3,(H,28,33)(H,29,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.608 g/mol  logS: -4.8216  SlogP: 2.68437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790622  Sterimol/B1: 3.41688  Sterimol/B2: 3.74549  Sterimol/B3: 5.44555
  Sterimol/B4: 10.4302  Sterimol/L: 22.6448 
 
 Surface and Volume Properties
  Accessible surface: 826.879  Positive charged surface: 603.906  Negative charged surface: 222.973  Volume: 479.125
  Hydrophobic surface: 693.606  Hydrophilic surface: 133.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.