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FDA-ZINC03831604

 MMsINC code: MMs01727485
Type: Neutral
Formula: C34H57N2O4+
SMILES:   O(C(=O)C)C1C2(C(CC1[N+]1(CCCCC1)C)C1C(CC2)C2(CC(N3CCCCC3)C(O
C(=O)C)CC2CC1)C)C
InChI:   InChI=1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28+,29-,30-,31-,32-,33+,34+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=291.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.84 g/mol  logS: -6.34527  SlogP: 5.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155385  Sterimol/B1: 2.55006  Sterimol/B2: 3.97587  Sterimol/B3: 6.78218
  Sterimol/B4: 7.67416  Sterimol/L: 19.2488 
 
 Surface and Volume Properties
  Accessible surface: 810.622  Positive charged surface: 611.444  Negative charged surface: 199.178  Volume: 568
  Hydrophobic surface: 706.17  Hydrophilic surface: 104.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01727486
FDA-ZINC03831604