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NIH-ZINC06549641

 MMsINC code: MMs02540124
Type: Neutral
Formula: C25H27N3O7
SMILES:   O=C1N(CNc2ccc(cc2)C(=O)NC(CCC(OCC)=O)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C25H27N3O7/c1-3-34-21(29)14-13-20(25(33)35-4-2)27-22(30)16-9-11-17(12-10-16)26-15-28-23(31)18-7-5-6-8-19(18)24(28)32/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,27,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.505 g/mol  logS: -4.93161  SlogP: 2.357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367172  Sterimol/B1: 2.41862  Sterimol/B2: 3.62653  Sterimol/B3: 3.78669
  Sterimol/B4: 12.0915  Sterimol/L: 20.6511 
 
 Surface and Volume Properties
  Accessible surface: 831.048  Positive charged surface: 529.118  Negative charged surface: 301.93  Volume: 444.5
  Hydrophobic surface: 585.749  Hydrophilic surface: 245.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.