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SPECS-ZINC00703366

 MMsINC code: MMs03934281
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CC)c1cc(ccc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-5-31-20-9-6-8-19(16-20)22-21(23(28)18-12-10-17(2)11-13-18)24(29)25(30)27(22)15-7-14-26(3)4/h6,8-13,16,21-22H,5,7,14-15H2,1-4H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.71211  SlogP: 3.39242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130834  Sterimol/B1: 2.23053  Sterimol/B2: 2.53104  Sterimol/B3: 6.58731
  Sterimol/B4: 11.8639  Sterimol/L: 18.3315 
 
 Surface and Volume Properties
  Accessible surface: 755.166  Positive charged surface: 506.193  Negative charged surface: 248.973  Volume: 424.5
  Hydrophobic surface: 628.112  Hydrophilic surface: 127.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03934282
SPECS-ZINC00703366