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CHEMBRIDGE-ZINC04173769

 MMsINC code: MMs00764574
Type: Ionized
Formula: C24H41N2O2+
SMILES:   O(CC(O)CN1CC[NH+](CC1)Cc1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C24H40N2O2/c1-19(2)23-10-9-20(3)15-24(23)28-18-22(27)17-26-13-11-25(12-14-26)16-21-7-5-4-6-8-21/h4-8,19-20,22-24,27H,9-18H2,1-3H3/p+1/t20-,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.604 g/mol  logS: -4.43734  SlogP: 2.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479381  Sterimol/B1: 2.8572  Sterimol/B2: 2.98199  Sterimol/B3: 4.57701
  Sterimol/B4: 7.97793  Sterimol/L: 19.9515 
 
 Surface and Volume Properties
  Accessible surface: 744.963  Positive charged surface: 571.259  Negative charged surface: 173.704  Volume: 433
  Hydrophobic surface: 632.925  Hydrophilic surface: 112.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00764573
CHEMBRIDGE-ZINC04173769