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NCID-ZINC04367034

 MMsINC code: MMs02384411
Type: Ionized
Formula: C21H28N3O2+
SMILES:   OC(C1[NH+]2C/C(/C(C1)CC2)=C\C)c1c2cc(NCCO)ccc2ncc1
InChI:   InChI=1/C21H27N3O2/c1-2-14-13-24-9-6-15(14)11-20(24)21(26)17-5-7-23-19-4-3-16(12-18(17)19)22-8-10-25/h2-5,7,12,15,20-22,25-26H,6,8-11,13H2,1H3/p+1/b14-2+/t15-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -2.50578  SlogP: 1.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119718  Sterimol/B1: 2.57679  Sterimol/B2: 2.80547  Sterimol/B3: 6.28829
  Sterimol/B4: 9.40627  Sterimol/L: 15.7424 
 
 Surface and Volume Properties
  Accessible surface: 631.167  Positive charged surface: 485.016  Negative charged surface: 141.59  Volume: 361.125
  Hydrophobic surface: 483.475  Hydrophilic surface: 147.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02384410
NCID-ZINC04367034