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OTAVA-ZINC06144000

 MMsINC code: MMs02607462
Type: Ionized
Formula: C35H36N5O2+
SMILES:   O(C(=O)CCC=1C(C)=C(c2n(c3c(n2)cccc3)C=1N1CC[NH+](CC1)C(c1ccc
cc1)c1ccccc1)C#N)CC
InChI:   InChI=1/C35H35N5O2/c1-3-42-32(41)19-18-28-25(2)29(24-36)34-37-30-16-10-11-17-31(30)40(34)35(28)39-22-20-38(21-23-39)33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-17,33H,3,18-23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.706 g/mol  logS: -7.46816  SlogP: 4.94448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206777  Sterimol/B1: 2.12793  Sterimol/B2: 5.49062  Sterimol/B3: 6.30331
  Sterimol/B4: 14.8509  Sterimol/L: 17.4523 
 
 Surface and Volume Properties
  Accessible surface: 884.622  Positive charged surface: 547.996  Negative charged surface: 336.626  Volume: 566.25
  Hydrophobic surface: 737.887  Hydrophilic surface: 146.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02607461
OTAVA-ZINC06144000