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AURORAFEINCHEMIE-ZINC04081959

 MMsINC code: MMs00467122
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NCCC(C)C)C)C1=
O)C
InChI:   InChI=1/C23H30N4O4/c1-13(2)8-10-24-20(28)14(3)27-21(29)23(4)19-16(9-11-26(23)22(27)30)17-12-15(31-5)6-7-18(17)25-19/h6-7,12-14,25H,8-11H2,1-5H3,(H,24,28)/t14-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.75988  SlogP: 3.07427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515384  Sterimol/B1: 2.85763  Sterimol/B2: 3.65344  Sterimol/B3: 4.92282
  Sterimol/B4: 5.83695  Sterimol/L: 23.0962 
 
 Surface and Volume Properties
  Accessible surface: 719.576  Positive charged surface: 507.745  Negative charged surface: 206.169  Volume: 410.75
  Hydrophobic surface: 541.438  Hydrophilic surface: 178.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.