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COMGENEX-ZINC06769351

 MMsINC code: MMs01202764
Type: Neutral
Formula: C23H35N2O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCCCCC1)CC1[NH+](CCC1)CC
InChI:   InChI=1/C23H34N2O3/c1-2-24-13-7-10-20(24)16-25(23(26)19-8-5-3-4-6-9-19)15-18-11-12-21-22(14-18)28-17-27-21/h11-12,14,19-20H,2-10,13,15-17H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.544 g/mol  logS: -4.50295  SlogP: 3.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192617  Sterimol/B1: 2.1544  Sterimol/B2: 3.48369  Sterimol/B3: 5.11222
  Sterimol/B4: 10.518  Sterimol/L: 16.0392 
 
 Surface and Volume Properties
  Accessible surface: 648.412  Positive charged surface: 488.706  Negative charged surface: 159.707  Volume: 403.25
  Hydrophobic surface: 538.722  Hydrophilic surface: 109.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01202765
COMGENEX-ZINC06769351