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CHEMDIV-ZINC06942075

 MMsINC code: MMs01066472
Type: Neutral
Formula: C25H34N2O4
SMILES:   O(CC)c1ccccc1NC(=O)C1CCC(CC1)Cn1c(C)c(cc1C)C(OCC)=O
InChI:   InChI=1/C25H34N2O4/c1-5-30-23-10-8-7-9-22(23)26-24(28)20-13-11-19(12-14-20)16-27-17(3)15-21(18(27)4)25(29)31-6-2/h7-10,15,19-20H,5-6,11-14,16H2,1-4H3,(H,26,28)/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -4.22058  SlogP: 5.39184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929436  Sterimol/B1: 2.5506  Sterimol/B2: 2.80033  Sterimol/B3: 5.55472
  Sterimol/B4: 10.3779  Sterimol/L: 18.0381 
 
 Surface and Volume Properties
  Accessible surface: 759.063  Positive charged surface: 528.393  Negative charged surface: 230.67  Volume: 435.75
  Hydrophobic surface: 650.575  Hydrophilic surface: 108.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.