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NCID-ZINC05031618

 MMsINC code: MMs02430976
Type: Neutral
Formula: C24H25NO5
SMILES:   O=C1C(C2N(C(c3c(-c4c2cccc4)cccc3)C1C(OCC)=O)C)C(OCC)=O
InChI:   InChI=1/C24H25NO5/c1-4-29-23(27)18-20-16-12-8-6-10-14(16)15-11-7-9-13-17(15)21(25(20)3)19(22(18)26)24(28)30-5-2/h6-13,18-21H,4-5H2,1-3H3/t18-,19+,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.26902  SlogP: 3.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149472  Sterimol/B1: 2.50754  Sterimol/B2: 3.00143  Sterimol/B3: 5.42205
  Sterimol/B4: 8.26966  Sterimol/L: 16.4265 
 
 Surface and Volume Properties
  Accessible surface: 629.398  Positive charged surface: 430.242  Negative charged surface: 197.74  Volume: 384.5
  Hydrophobic surface: 513.451  Hydrophilic surface: 115.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.