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NCID-ZINC05352582

 MMsINC code: MMs02454381
Type: Neutral
Formula: C30H39N3O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC5N(N=NC5(C(=O)C)C4(CCC3C2(CC1)C)C)c1c
cc(cc1)C
InChI:   InChI=1/C30H39N3O3/c1-18-6-9-22(10-7-18)33-27-17-26-24-11-8-21-16-23(36-20(3)35)12-14-28(21,4)25(24)13-15-29(26,5)30(27,19(2)34)31-32-33/h6-10,23-27H,11-17H2,1-5H3/t23-,24-,25-,26-,27+,28+,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.66 g/mol  logS: -6.83319  SlogP: 6.38302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137475  Sterimol/B1: 2.8582  Sterimol/B2: 3.25073  Sterimol/B3: 5.39873
  Sterimol/B4: 9.69871  Sterimol/L: 17.0871 
 
 Surface and Volume Properties
  Accessible surface: 738.792  Positive charged surface: 468.34  Negative charged surface: 270.452  Volume: 481.375
  Hydrophobic surface: 640.057  Hydrophilic surface: 98.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.