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NCID-ZINC05582533

 MMsINC code: MMs02478208
Type: Neutral
Formula: C27H29ClN4O6
SMILES:   ClCC1c2c3c([nH]c(c3)C(OC)=O)c(N(C)C)cc2N(C1)C(=O)c1[nH]c2c(c
c(OC)c(OC)c2OC)c1
InChI:   InChI=1/C27H29ClN4O6/c1-31(2)19-10-18-21(15-9-17(27(34)38-6)30-23(15)19)14(11-28)12-32(18)26(33)16-7-13-8-20(35-3)24(36-4)25(37-5)22(13)29-16/h7-10,14,29-30H,11-12H2,1-6H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.004 g/mol  logS: -5.41851  SlogP: 4.5104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273761  Sterimol/B1: 2.41435  Sterimol/B2: 2.4233  Sterimol/B3: 4.88805
  Sterimol/B4: 9.8044  Sterimol/L: 22.6866 
 
 Surface and Volume Properties
  Accessible surface: 837.762  Positive charged surface: 626.2  Negative charged surface: 201.247  Volume: 487.25
  Hydrophobic surface: 655.313  Hydrophilic surface: 182.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.