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IBS-ZINC02112642

 MMsINC code: MMs01787938
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NCCCCC)C)C1=O)
C
InChI:   InChI=1/C23H30N4O4/c1-5-6-7-11-24-20(28)14(2)27-21(29)23(3)19-16(10-12-26(23)22(27)30)17-13-15(31-4)8-9-18(17)25-19/h8-9,13-14,25H,5-7,10-12H2,1-4H3,(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)=63.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.75988  SlogP: 3.21837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712053  Sterimol/B1: 3.39881  Sterimol/B2: 4.3268  Sterimol/B3: 4.73276
  Sterimol/B4: 8.94513  Sterimol/L: 20.7005 
 
 Surface and Volume Properties
  Accessible surface: 728.288  Positive charged surface: 522.72  Negative charged surface: 199.886  Volume: 411.5
  Hydrophobic surface: 563.604  Hydrophilic surface: 164.684
 
 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.