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IBS-ZINC02140774

 MMsINC code: MMs01794874
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCN(CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H34N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,8-9,20-23H,1,6-7,10-17H2,2H3/p+1/t20-,21-,22-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -5.13223  SlogP: 2.7057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105894  Sterimol/B1: 2.27147  Sterimol/B2: 5.27454  Sterimol/B3: 5.60003
  Sterimol/B4: 6.52669  Sterimol/L: 18.3135 
 
 Surface and Volume Properties
  Accessible surface: 655.32  Positive charged surface: 460.661  Negative charged surface: 194.659  Volume: 414.5
  Hydrophobic surface: 522.242  Hydrophilic surface: 133.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs01794873
IBS-ZINC02140774