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NCID-ZINC01662978

 MMsINC code: MMs02299576
Type: Neutral
Formula: C27H30N4O4
SMILES:   O1CCN(CC1)Cc1n(c2c(cc(O)c3nc(C)c(nc23)C)c1C(OCC)=O)Cc1ccccc1
InChI:   InChI=1/C27H30N4O4/c1-4-35-27(33)23-20-14-22(32)24-25(29-18(3)17(2)28-24)26(20)31(15-19-8-6-5-7-9-19)21(23)16-30-10-12-34-13-11-30/h5-9,14,32H,4,10-13,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -3.92551  SlogP: 4.49694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116249  Sterimol/B1: 2.88153  Sterimol/B2: 2.89009  Sterimol/B3: 5.4174
  Sterimol/B4: 9.40124  Sterimol/L: 15.9045 
 
 Surface and Volume Properties
  Accessible surface: 697.633  Positive charged surface: 473.545  Negative charged surface: 218.733  Volume: 457
  Hydrophobic surface: 544.767  Hydrophilic surface: 152.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02299577
NCID-ZINC01662978