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PEAKDALE-ZINC04261629

 MMsINC code: MMs02616053
Type: Ionized
Formula: C26H37N3O2+2
SMILES:   O(C)c1ccccc1CNC(=O)C1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-31-25-10-6-5-9-23(25)19-27-26(30)22-11-17-29(18-12-22)24-13-15-28(16-14-24)20-21-7-3-2-4-8-21/h2-10,22,24H,11-20H2,1H3,(H,27,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -3.95753  SlogP: 1.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719422  Sterimol/B1: 2.44683  Sterimol/B2: 2.76178  Sterimol/B3: 6.35455
  Sterimol/B4: 8.12636  Sterimol/L: 19.8189 
 
 Surface and Volume Properties
  Accessible surface: 770.443  Positive charged surface: 578.481  Negative charged surface: 191.963  Volume: 450.75
  Hydrophobic surface: 697.565  Hydrophilic surface: 72.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02616052
PEAKDALE-ZINC04261629