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NCID-ZINC05581555

 MMsINC code: MMs02477987
Type: Neutral
Formula: C27H28ClN3O4
SMILES:   ClCC1c2c3c(cccc3)c(N(C)C)cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c
2OC)c1
InChI:   InChI=1/C27H28ClN3O4/c1-30(2)20-12-21-23(18-9-7-6-8-17(18)20)16(13-28)14-31(21)27(32)19-10-15-11-22(33-3)25(34-4)26(35-5)24(15)29-19/h6-12,16,29H,13-14H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.991 g/mol  logS: -6.47184  SlogP: 5.3957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0344277  Sterimol/B1: 2.37005  Sterimol/B2: 2.42425  Sterimol/B3: 4.88318
  Sterimol/B4: 9.4169  Sterimol/L: 19.4151 
 
 Surface and Volume Properties
  Accessible surface: 770.4  Positive charged surface: 551.021  Negative charged surface: 204.823  Volume: 461.625
  Hydrophobic surface: 658.669  Hydrophilic surface: 111.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.