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CHEMDIV-ZINC05148853

 MMsINC code: MMs00992400
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C27H28N4O/c1-21-25(26(29-16-8-9-17-29)31(28-21)24-12-6-3-7-13-24)27(32)30-18-14-23(15-19-30)20-22-10-4-2-5-11-22/h2-13,16-17,23H,14-15,18-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -5.1362  SlogP: 5.06629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182611  Sterimol/B1: 2.36977  Sterimol/B2: 5.09814  Sterimol/B3: 5.66051
  Sterimol/B4: 8.80301  Sterimol/L: 17.1942 
 
 Surface and Volume Properties
  Accessible surface: 701.549  Positive charged surface: 410.025  Negative charged surface: 291.524  Volume: 431.25
  Hydrophobic surface: 644.975  Hydrophilic surface: 56.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.