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FDA-ZINC03995599

 MMsINC code: MMs01727509
Type: Neutral
Formula: C28H42Cl2N4O2+2
SMILES:   Clc1ccccc1C[N+](CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)(CC)
CC
InChI:   InChI=1/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.576 g/mol  logS: -5.78392  SlogP: 5.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208789  Sterimol/B1: 2.48131  Sterimol/B2: 3.32565  Sterimol/B3: 3.4046
  Sterimol/B4: 7.29661  Sterimol/L: 25.6737 
 
 Surface and Volume Properties
  Accessible surface: 821.853  Positive charged surface: 499.059  Negative charged surface: 322.794  Volume: 516.5
  Hydrophobic surface: 615.265  Hydrophilic surface: 206.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.