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COMGENEX-ZINC04629960

 MMsINC code: MMs01152295
Type: Ionized
Formula: C28H36N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1C)c1cc(n(c1C)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C28H35N3O/c1-21-13-15-25(16-14-21)31-23(3)26(20-27(31)24-11-5-4-6-12-24)28(32)29-17-9-19-30-18-8-7-10-22(30)2/h4-6,11-16,20,22H,7-10,17-19H2,1-3H3,(H,29,32)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.616 g/mol  logS: -6.03122  SlogP: 4.33834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607064  Sterimol/B1: 2.57794  Sterimol/B2: 4.30587  Sterimol/B3: 4.42502
  Sterimol/B4: 9.32638  Sterimol/L: 21.3133 
 
 Surface and Volume Properties
  Accessible surface: 787.993  Positive charged surface: 555.959  Negative charged surface: 232.033  Volume: 465.625
  Hydrophobic surface: 714.628  Hydrophilic surface: 73.365
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01152294
COMGENEX-ZINC04629960