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CHEMDIV-ZINC06901307

 MMsINC code: MMs01059216
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(C)c1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC2CCCCC2)c1C(O)=O
InChI:   InChI=1/C25H30N2O3/c1-17-8-13-21-22(15-26-19-6-4-3-5-7-19)24(25(28)29)27(23(21)14-17)16-18-9-11-20(30-2)12-10-18/h8-14,19,26H,3-7,15-16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.19495  SlogP: 5.65992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745233  Sterimol/B1: 2.35479  Sterimol/B2: 3.52086  Sterimol/B3: 4.70349
  Sterimol/B4: 10.1134  Sterimol/L: 19.2881 
 
 Surface and Volume Properties
  Accessible surface: 697.227  Positive charged surface: 491.853  Negative charged surface: 201.448  Volume: 411.875
  Hydrophobic surface: 591.522  Hydrophilic surface: 105.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.