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CHEMBLOCK-ZINC04721467

 MMsINC code: MMs00573324
Type: Ionized
Formula: C24H30NO2+
SMILES:   OC1(CC[NH+](CC1C(=O)c1ccccc1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C24H29NO2/c26-23(19-10-4-1-5-11-19)22-18-25(21-14-8-3-9-15-21)17-16-24(22,27)20-12-6-2-7-13-20/h1-2,4-7,10-13,21-22,27H,3,8-9,14-18H2/p+1/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.509 g/mol  logS: -4.70688  SlogP: 3.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122863  Sterimol/B1: 2.2311  Sterimol/B2: 3.46243  Sterimol/B3: 4.59611
  Sterimol/B4: 7.60075  Sterimol/L: 16.2177 
 
 Surface and Volume Properties
  Accessible surface: 603.446  Positive charged surface: 442.373  Negative charged surface: 161.074  Volume: 384
  Hydrophobic surface: 554.049  Hydrophilic surface: 49.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00573323
CHEMBLOCK-ZINC04721467