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COMGENEX-ZINC04763587

 MMsINC code: MMs01158851
Type: Ionized
Formula: C21H29N2O+
SMILES:   O=C(NCCC(c1ccccc1)c1ccccc1)C([NH3+])C(CC)C
InChI:   InChI=1/C21H28N2O/c1-3-16(2)20(22)21(24)23-15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,3,14-15,22H2,1-2H3,(H,23,24)/p+1/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.34965  SlogP: 2.9814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125447  Sterimol/B1: 2.80372  Sterimol/B2: 4.90684  Sterimol/B3: 6.06628
  Sterimol/B4: 6.48636  Sterimol/L: 17.3499 
 
 Surface and Volume Properties
  Accessible surface: 639.318  Positive charged surface: 431.641  Negative charged surface: 207.678  Volume: 360.25
  Hydrophobic surface: 509.157  Hydrophilic surface: 130.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01158850
COMGENEX-ZINC04763587