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NCID-ZINC01592459

 MMsINC code: MMs02246973
Type: Neutral
Formula: C27H25N3O5
SMILES:   O(Cc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=
O
InChI:   InChI=1/C27H25N3O5/c1-34-26(32)24(15-19-16-28-22-13-7-5-11-20(19)22)29-25(31)21-12-6-8-14-23(21)30-27(33)35-17-18-9-3-2-4-10-18/h2-14,16,24,28H,15,17H2,1H3,(H,29,31)(H,30,33)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.513 g/mol  logS: -6.10526  SlogP: 4.69707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219113  Sterimol/B1: 2.2514  Sterimol/B2: 2.83927  Sterimol/B3: 10.1161
  Sterimol/B4: 10.4855  Sterimol/L: 17.2488 
 
 Surface and Volume Properties
  Accessible surface: 809.047  Positive charged surface: 494.329  Negative charged surface: 311.104  Volume: 447.25
  Hydrophobic surface: 663.313  Hydrophilic surface: 145.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.