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COMGENEX-ZINC06833910

 MMsINC code: MMs01213157
Type: Neutral
Formula: C24H32N2O5
SMILES:   O(C(=O)c1[nH]c(C)c(C(=O)C(N(C(=O)c2ccc(cc2)CC)CCOC)C)c1C)CC
InChI:   InChI=1/C24H32N2O5/c1-7-18-9-11-19(12-10-18)23(28)26(13-14-30-6)17(5)22(27)20-15(3)21(25-16(20)4)24(29)31-8-2/h9-12,17,25H,7-8,13-14H2,1-6H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -4.7622  SlogP: 3.73061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137409  Sterimol/B1: 2.4004  Sterimol/B2: 3.36892  Sterimol/B3: 5.75137
  Sterimol/B4: 11.3413  Sterimol/L: 16.8773 
 
 Surface and Volume Properties
  Accessible surface: 714.61  Positive charged surface: 500.339  Negative charged surface: 214.271  Volume: 430.125
  Hydrophobic surface: 552.236  Hydrophilic surface: 162.374
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.