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IBS-ZINC02395392

 MMsINC code: MMs01850024
Type: Neutral
Formula: C27H27N5O3
SMILES:   O1CCOc2c1cc(-n1c3N=C(N(CCC(C)C)C(=O)c3c3nc4c(nc13)cccc4)CC)c
c2
InChI:   InChI=1/C27H27N5O3/c1-4-22-30-25-23(27(33)31(22)12-11-16(2)3)24-26(29-19-8-6-5-7-18(19)28-24)32(25)17-9-10-20-21(15-17)35-14-13-34-20/h5-10,15-16H,4,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.545 g/mol  logS: -7.40026  SlogP: 5.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701637  Sterimol/B1: 2.91458  Sterimol/B2: 3.09254  Sterimol/B3: 4.99721
  Sterimol/B4: 12.2948  Sterimol/L: 17.7623 
 
 Surface and Volume Properties
  Accessible surface: 757.644  Positive charged surface: 517.727  Negative charged surface: 239.918  Volume: 444.125
  Hydrophobic surface: 602.99  Hydrophilic surface: 154.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.