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PUBCHEM-ZINC03733981

 MMsINC code: MMs03062717
Type: Neutral
Formula: C15H29N
SMILES:   N1CCC(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/t11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.404 g/mol  logS: -4.34688  SlogP: 3.8369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153354  Sterimol/B1: 2.27121  Sterimol/B2: 2.30129  Sterimol/B3: 4.93127
  Sterimol/B4: 5.29308  Sterimol/L: 13.4427 
 
 Surface and Volume Properties
  Accessible surface: 458.176  Positive charged surface: 359.119  Negative charged surface: 99.0569  Volume: 257.5
  Hydrophobic surface: 378.88  Hydrophilic surface: 79.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03062718
PUBCHEM-ZINC03733981