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NCID-ZINC01706311

 MMsINC code: MMs02334700
Type: Ionized
Formula: C31H46NO+
SMILES:   OC(C([NH+](CCCCC)CCCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C31H45NO/c1-7-9-11-17-32(18-12-10-8-2)24(6)31(33)27-19-23(5)28-15-14-26-20-25(22(3)4)13-16-29(26)30(28)21-27/h13-16,19-22,24,31,33H,7-12,17-18H2,1-6H3/p+1/t24-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.715 g/mol  logS: -10.2095  SlogP: 7.20752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076388  Sterimol/B1: 2.11589  Sterimol/B2: 2.74275  Sterimol/B3: 5.8899
  Sterimol/B4: 13.3283  Sterimol/L: 21.3817 
 
 Surface and Volume Properties
  Accessible surface: 861.914  Positive charged surface: 614.006  Negative charged surface: 228.237  Volume: 517.125
  Hydrophobic surface: 728.575  Hydrophilic surface: 133.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02334699
NCID-ZINC01706311