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OTAVA-ZINC05549344

 MMsINC code: MMs02599863
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccccc1C)C)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C25H30N2O4/c1-4-5-9-19-11-13-21(14-12-19)27-16-20(15-23(27)28)25(30)31-18(3)24(29)26-22-10-7-6-8-17(22)2/h6-8,10-14,18,20H,4-5,9,15-16H2,1-3H3,(H,26,29)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.18008  SlogP: 4.26089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155931  Sterimol/B1: 2.2814  Sterimol/B2: 4.01827  Sterimol/B3: 4.4912
  Sterimol/B4: 5.48365  Sterimol/L: 25.2392 
 
 Surface and Volume Properties
  Accessible surface: 767.256  Positive charged surface: 487.201  Negative charged surface: 280.056  Volume: 420.625
  Hydrophobic surface: 634.668  Hydrophilic surface: 132.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.