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IFLAB-ZINC04189353

 MMsINC code: MMs02026634
Type: Ionized
Formula: C29H33N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)C[NH2+]C1CCCC1
InChI:   InChI=1/C29H32N2O/c1-21-16-17-27-26(18-21)28(22-10-4-2-5-11-22)29(23-12-6-3-7-13-23)31(27)20-25(32)19-30-24-14-8-9-15-24/h2-7,10-13,16-18,24-25,30,32H,8-9,14-15,19-20H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.596 g/mol  logS: -7.3602  SlogP: 5.41702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920442  Sterimol/B1: 2.28366  Sterimol/B2: 4.40266  Sterimol/B3: 4.77442
  Sterimol/B4: 12.7245  Sterimol/L: 18.496 
 
 Surface and Volume Properties
  Accessible surface: 754.612  Positive charged surface: 515.78  Negative charged surface: 234.963  Volume: 453.25
  Hydrophobic surface: 715.151  Hydrophilic surface: 39.461
 
 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:


MMs02026633
IFLAB-ZINC04189353