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FDA-ZINC03831434

 MMsINC code: MMs01727317
Type: Neutral
Formula: C32H53N2O4+
SMILES:   O1CCN(CC1)C1CC2(C(CC1O)CCC1C3CC([N+]4(CCCC4)CC=C)C(OC(=O)C)C
3(CCC12)C)C
InChI:   InChI=1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24-,25+,26-,27-,28-,29+,30+,31-,32-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=312.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.786 g/mol  logS: -5.55899  SlogP: 4.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123998  Sterimol/B1: 2.10562  Sterimol/B2: 3.05667  Sterimol/B3: 6.85472
  Sterimol/B4: 9.12932  Sterimol/L: 19.5482 
 
 Surface and Volume Properties
  Accessible surface: 774.575  Positive charged surface: 600.994  Negative charged surface: 173.582  Volume: 535.625
  Hydrophobic surface: 630.723  Hydrophilic surface: 143.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 10
 
 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


MMs01727318
FDA-ZINC03831434