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NCID-ZINC04974535

 MMsINC code: MMs02422560
Type: Tautomer
Formula: C9H17N
SMILES:   NC(C1CC1C)C1CC1C
InChI:   InChI=1/C9H17N/c1-5-3-7(5)9(10)8-4-6(8)2/h5-9H,3-4,10H2,1-2H3/t5-,6-,7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.56976  SlogP: 1.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154437  Sterimol/B1: 2.89752  Sterimol/B2: 3.00007  Sterimol/B3: 3.16897
  Sterimol/B4: 4.9742  Sterimol/L: 10.6185 
 
 Surface and Volume Properties
  Accessible surface: 361.88  Positive charged surface: 262.545  Negative charged surface: 99.3344  Volume: 170.125
  Hydrophobic surface: 283.281  Hydrophilic surface: 78.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02422559
NCID-ZINC04974535