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CHEMDIV-ZINC04734052

 MMsINC code: MMs00946150
Type: Neutral
Formula: C27H38N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN(CCC)CCC)c1cccnc1
InChI:   InChI=1/C27H38N4O4/c1-6-13-31(14-7-2)15-9-12-29-26(32)24-20-16-22(34-4)23(35-5)17-21(20)27(33)30(3)25(24)19-10-8-11-28-18-19/h8,10-11,16-18,24-25H,6-7,9,12-15H2,1-5H3,(H,29,32)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.625 g/mol  logS: -3.42416  SlogP: 3.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182153  Sterimol/B1: 3.2202  Sterimol/B2: 3.80328  Sterimol/B3: 8.57797
  Sterimol/B4: 9.2243  Sterimol/L: 18.8027 
 
 Surface and Volume Properties
  Accessible surface: 837.921  Positive charged surface: 666.544  Negative charged surface: 171.376  Volume: 485.125
  Hydrophobic surface: 707.2  Hydrophilic surface: 130.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00946151
CHEMDIV-ZINC04734052