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PUBCHEM-ZINC05554224

 MMsINC code: MMs03305472
Type: Ionized
Formula: C30H30NO+
SMILES:   OC(CC1c2c(-c3c1cccc3)cccc2)C[NH+](Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C30H29NO/c32-25(19-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30)22-31(20-23-11-3-1-4-12-23)21-24-13-5-2-6-14-24/h1-18,25,30,32H,19-22H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.576 g/mol  logS: -7.25178  SlogP: 5.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08581  Sterimol/B1: 3.35219  Sterimol/B2: 3.99629  Sterimol/B3: 5.00683
  Sterimol/B4: 9.46024  Sterimol/L: 17.4731 
 
 Surface and Volume Properties
  Accessible surface: 724.452  Positive charged surface: 428.323  Negative charged surface: 286.132  Volume: 450.875
  Hydrophobic surface: 688.356  Hydrophilic surface: 36.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03305471
PUBCHEM-ZINC05554224