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ENAMINE-ZINC03428018

 MMsINC code: MMs01435756
Type: Neutral
Formula: C25H26N4O6
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(CCCO)C(=O)\C=C/c1ccc(cc1)C(OC
)=O
InChI:   InChI=1/C25H26N4O6/c1-35-24(33)19-11-8-17(9-12-19)10-13-20(31)28(14-5-15-30)21-22(26)29(25(34)27-23(21)32)16-18-6-3-2-4-7-18/h2-4,6-13,30H,5,14-16,26H2,1H3,(H,27,32,34)/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.505 g/mol  logS: -4.90789  SlogP: 1.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144404  Sterimol/B1: 4.17268  Sterimol/B2: 4.52546  Sterimol/B3: 4.6275
  Sterimol/B4: 8.63553  Sterimol/L: 18.1201 
 
 Surface and Volume Properties
  Accessible surface: 756.158  Positive charged surface: 500.979  Negative charged surface: 255.18  Volume: 442.375
  Hydrophobic surface: 530.138  Hydrophilic surface: 226.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.