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CHEMBRIDGE-ZINC02863706

 MMsINC code: MMs00728854
Type: Neutral
Formula: C17H17NO
SMILES:   O(CC#C)c1ccc(cc1)CNCc1ccccc1
InChI:   InChI=1/C17H17NO/c1-2-12-19-17-10-8-16(9-11-17)14-18-13-15-6-4-3-5-7-15/h1,3-11,18H,12-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.329 g/mol  logS: -3.86231  SlogP: 3.52121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811181  Sterimol/B1: 2.73641  Sterimol/B2: 3.12283  Sterimol/B3: 4.55004
  Sterimol/B4: 5.62508  Sterimol/L: 18.0128 
 
 Surface and Volume Properties
  Accessible surface: 549.817  Positive charged surface: 303.208  Negative charged surface: 246.609  Volume: 272.125
  Hydrophobic surface: 487.378  Hydrophilic surface: 62.439
 
 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


MMs00728855
CHEMBRIDGE-ZINC02863706