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PUBCHEM-ZINC00700110

 MMsINC code: MMs02730670
Type: Neutral
Formula: C27H28N6O3
SMILES:   O=C1Nc2c(N1C1CCN(CC1)C(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1)cccc2
InChI:   InChI=1/C27H28N6O3/c34-25(31-15-10-21(11-16-31)33-24-9-5-4-8-22(24)30-27(33)36)12-17-32(19-20-6-2-1-3-7-20)26(35)23-18-28-13-14-29-23/h1-9,13-14,18,21H,10-12,15-17,19H2,(H,30,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.56 g/mol  logS: -3.24046  SlogP: 3.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496351  Sterimol/B1: 3.16087  Sterimol/B2: 3.42391  Sterimol/B3: 4.47996
  Sterimol/B4: 7.50077  Sterimol/L: 22.1483 
 
 Surface and Volume Properties
  Accessible surface: 755.969  Positive charged surface: 519.74  Negative charged surface: 236.23  Volume: 458.5
  Hydrophobic surface: 621.42  Hydrophilic surface: 134.549
 
 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: 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.