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NCID-ZINC01683541

 MMsINC code: MMs02317158
Type: Ionized
Formula: C31H37N2O2+
SMILES:   O(c1ccc(cc1)C(=O)C(N1CCCCC1)C([NH+]1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C31H36N2O2/c34-31(26-17-19-28(20-18-26)35-27-15-7-2-8-16-27)30(33-23-11-4-12-24-33)29(25-13-5-1-6-14-25)32-21-9-3-10-22-32/h1-2,5-8,13-20,29-30H,3-4,9-12,21-24H2/p+1/t29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.649 g/mol  logS: -6.52009  SlogP: 5.4217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885725  Sterimol/B1: 2.55318  Sterimol/B2: 3.86277  Sterimol/B3: 4.32161
  Sterimol/B4: 11.9008  Sterimol/L: 19.7218 
 
 Surface and Volume Properties
  Accessible surface: 775.548  Positive charged surface: 521.037  Negative charged surface: 254.511  Volume: 496.375
  Hydrophobic surface: 750.79  Hydrophilic surface: 24.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02317157
NCID-ZINC01683541