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ENAMINE-ZINC03422175

 MMsINC code: MMs01432529
Type: Neutral
Formula: C25H25N5O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N(CCC)C=2C(=O)NC(=O)N(Cc3ccccc3)C=2N)c
1C
InChI:   InChI=1/C25H25N5O4/c1-3-14-29(24(32)19-16(2)34-28-20(19)18-12-8-5-9-13-18)21-22(26)30(25(33)27-23(21)31)15-17-10-6-4-7-11-17/h4-13H,3,14-15,26H2,1-2H3,(H,27,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.506 g/mol  logS: -5.90501  SlogP: 3.64842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171214  Sterimol/B1: 2.39412  Sterimol/B2: 3.83674  Sterimol/B3: 6.97025
  Sterimol/B4: 8.56029  Sterimol/L: 15.468 
 
 Surface and Volume Properties
  Accessible surface: 666.524  Positive charged surface: 375.708  Negative charged surface: 290.815  Volume: 427.875
  Hydrophobic surface: 483.406  Hydrophilic surface: 183.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.