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CHEMBLOCK-ZINC02178158

 MMsINC code: MMs00529777
Type: Neutral
Formula: C11H21N3
SMILES:   n1(cccc1CNCCCN(C)C)C
InChI:   InChI=1/C11H21N3/c1-13(2)8-5-7-12-10-11-6-4-9-14(11)3/h4,6,9,12H,5,7-8,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.31 g/mol  logS: 0.28481  SlogP: 1.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636185  Sterimol/B1: 2.11251  Sterimol/B2: 2.56667  Sterimol/B3: 4.03568
  Sterimol/B4: 5.82418  Sterimol/L: 14.8951 
 
 Surface and Volume Properties
  Accessible surface: 472.759  Positive charged surface: 399.207  Negative charged surface: 73.5517  Volume: 223.625
  Hydrophobic surface: 424.997  Hydrophilic surface: 47.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00529778
CHEMBLOCK-ZINC02178158