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PUBCHEM-ZINC03614982

 MMsINC code: MMs03022819
Type: Neutral
Formula: C12H21N3
SMILES:   n1ccc(cc1NCCN(CC)CC)C
InChI:   InChI=1/C12H21N3/c1-4-15(5-2)9-8-14-12-10-11(3)6-7-13-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -1.26069  SlogP: 2.14372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663809  Sterimol/B1: 2.38419  Sterimol/B2: 2.46595  Sterimol/B3: 4.68384
  Sterimol/B4: 6.14972  Sterimol/L: 13.7548 
 
 Surface and Volume Properties
  Accessible surface: 479.249  Positive charged surface: 362.574  Negative charged surface: 116.675  Volume: 234.625
  Hydrophobic surface: 385.703  Hydrophilic surface: 93.546
 
 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


MMs03022820
PUBCHEM-ZINC03614982