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NCID-ZINC05640645

 MMsINC code: MMs02481867
Type: Tautomer
Formula: C11H21N
SMILES:   NCC1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C11H21N/c1-10(2)8-4-5-9(6-8)11(10,3)7-12/h8-9H,4-7,12H2,1-3H3/t8-,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -3.10166  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.587145  Sterimol/B1: 2.62114  Sterimol/B2: 2.83148  Sterimol/B3: 5.00437
  Sterimol/B4: 5.73674  Sterimol/L: 9.78328 
 
 Surface and Volume Properties
  Accessible surface: 356.503  Positive charged surface: 269.239  Negative charged surface: 87.2639  Volume: 190.5
  Hydrophobic surface: 260.046  Hydrophilic surface: 96.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02481866
NCID-ZINC05640645