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PUBCHEM-ZINC05973456

 MMsINC code: MMs03469022
Type: Ionized
Formula: C27H42NO2+
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1C[NH+](CCCC)CCCC)C
InChI:   InChI=1/C27H41NO2/c1-4-6-14-28(15-7-5-2)18-20-16-23-19(17-25(20)29)8-9-22-21(23)12-13-27(3)24(22)10-11-26(27)30/h16-17,21-22,24,29H,4-15,18H2,1-3H3/p+1/t21-,22-,24+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.638 g/mol  logS: -6.04804  SlogP: 5.06887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997735  Sterimol/B1: 2.23424  Sterimol/B2: 4.28125  Sterimol/B3: 5.40407
  Sterimol/B4: 9.05012  Sterimol/L: 19.0752 
 
 Surface and Volume Properties
  Accessible surface: 738.865  Positive charged surface: 566.638  Negative charged surface: 172.228  Volume: 450.75
  Hydrophobic surface: 603.569  Hydrophilic surface: 135.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03469021
PUBCHEM-ZINC05973456