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ASINEX-ZINC04968719

 MMsINC code: MMs00417800
Type: Ionized
Formula: C15H30N3O+
SMILES:   O=C(N1CC(CCC1)C)C(N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-4-16-8-10-17(11-9-16)14(3)15(19)18-7-5-6-13(2)12-18/h13-14H,4-12H2,1-3H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.425 g/mol  logS: -1.18769  SlogP: -0.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885137  Sterimol/B1: 2.30742  Sterimol/B2: 3.5962  Sterimol/B3: 4.40253
  Sterimol/B4: 7.16266  Sterimol/L: 15.5469 
 
 Surface and Volume Properties
  Accessible surface: 542.129  Positive charged surface: 449.898  Negative charged surface: 92.2303  Volume: 297.875
  Hydrophobic surface: 435.711  Hydrophilic surface: 106.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00417799
ASINEX-ZINC04968719