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ENAMINE-ZINC03342892

 MMsINC code: MMs01384266
Type: Neutral
Formula: C25H29N5O5
SMILES:   O=C1N(CC(=O)Nc2cc(C)c(cc2)C)C(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C
O)CC
InChI:   InChI=1/C25H29N5O5/c1-4-28(21(33)15-31)22-23(26)29(13-18-8-6-5-7-9-18)25(35)30(24(22)34)14-20(32)27-19-11-10-16(2)17(3)12-19/h5-12,31H,4,13-15,26H2,1-3H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.537 g/mol  logS: -5.21616  SlogP: 1.94134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162765  Sterimol/B1: 2.69886  Sterimol/B2: 3.41619  Sterimol/B3: 6.30757
  Sterimol/B4: 10.2141  Sterimol/L: 16.8998 
 
 Surface and Volume Properties
  Accessible surface: 764.528  Positive charged surface: 489.561  Negative charged surface: 274.967  Volume: 452
  Hydrophobic surface: 551.924  Hydrophilic surface: 212.604
 
 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.