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ENAMINE-ZINC02646959

 MMsINC code: MMs01272811
Type: Neutral
Formula: C25H27N5O5
SMILES:   O=C1N(CC(=O)c2[nH]c(C)c(C(OCC)=O)c2C)C(=O)N(c2ncn(c12)CC)Cc1
ccccc1
InChI:   InChI=1/C25H27N5O5/c1-5-28-14-26-22-21(28)23(32)30(25(34)29(22)12-17-10-8-7-9-11-17)13-18(31)20-15(3)19(16(4)27-20)24(33)35-6-2/h7-11,14,27H,5-6,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.521 g/mol  logS: -4.66163  SlogP: 4.02274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076137  Sterimol/B1: 2.42304  Sterimol/B2: 3.04677  Sterimol/B3: 6.08732
  Sterimol/B4: 10.54  Sterimol/L: 21.0846 
 
 Surface and Volume Properties
  Accessible surface: 783.435  Positive charged surface: 509.28  Negative charged surface: 274.155  Volume: 449.75
  Hydrophobic surface: 593.437  Hydrophilic surface: 189.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.