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PUBCHEM-ZINC03733978

 MMsINC code: MMs03062712
Type: Ionized
Formula: C15H30N+
SMILES:   [NH2+]1CCC(C)C1C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C15H29N/c1-11-9-10-16-14(11)12-5-7-13(8-6-12)15(2,3)4/h11-14,16H,5-10H2,1-4H3/p+1/t11-,12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.412 g/mol  logS: -4.32249  SlogP: 2.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176848  Sterimol/B1: 2.35442  Sterimol/B2: 4.01205  Sterimol/B3: 4.10517
  Sterimol/B4: 5.51518  Sterimol/L: 12.7485 
 
 Surface and Volume Properties
  Accessible surface: 471.599  Positive charged surface: 382.969  Negative charged surface: 88.6297  Volume: 271.375
  Hydrophobic surface: 375.731  Hydrophilic surface: 95.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03062711
PUBCHEM-ZINC03733978