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CHEMDIV-ZINC06810066

 MMsINC code: MMs01037713
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CCNCC1
InChI:   InChI=1/C14H21N3O/c1-11(2)12-3-5-13(6-4-12)16-14(18)17-9-7-15-8-10-17/h3-6,11,15H,7-10H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -2.74234  SlogP: 2.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477515  Sterimol/B1: 2.25544  Sterimol/B2: 3.56607  Sterimol/B3: 4.37715
  Sterimol/B4: 4.89842  Sterimol/L: 15.5318 
 
 Surface and Volume Properties
  Accessible surface: 500.717  Positive charged surface: 380.165  Negative charged surface: 120.552  Volume: 259.5
  Hydrophobic surface: 399.668  Hydrophilic surface: 101.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01037714
CHEMDIV-ZINC06810066