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NCID-ZINC01580697

 MMsINC code: MMs02238253
Type: Ionized
Formula: C28H33N2O2+
SMILES:   O1CC[NH+](CC1)C(C(N1CCCc2c1cccc2)c1ccccc1)C(O)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-28(24-13-5-2-6-14-24)27(29-18-20-32-21-19-29)26(23-11-3-1-4-12-23)30-17-9-15-22-10-7-8-16-25(22)30/h1-8,10-14,16,26-28,31H,9,15,17-21H2/p+1/t26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -5.19617  SlogP: 3.38877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238933  Sterimol/B1: 2.54178  Sterimol/B2: 4.40059  Sterimol/B3: 5.03837
  Sterimol/B4: 10.9028  Sterimol/L: 15.5307 
 
 Surface and Volume Properties
  Accessible surface: 674.056  Positive charged surface: 457.01  Negative charged surface: 217.046  Volume: 448.625
  Hydrophobic surface: 620.593  Hydrophilic surface: 53.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02238252
NCID-ZINC01580697