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PUBCHEM-ZINC04528464

 MMsINC code: MMs03128732
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1N(C)C(=O)N(CCCCNC(C)c2ccccc2)C(=C1)C
InChI:   InChI=1/C18H25N3O2/c1-14-13-17(22)20(3)18(23)21(14)12-8-7-11-19-15(2)16-9-5-4-6-10-16/h4-6,9-10,13,15,19H,7-8,11-12H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.77282  SlogP: 3.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566509  Sterimol/B1: 2.25159  Sterimol/B2: 3.6552  Sterimol/B3: 4.07613
  Sterimol/B4: 7.26226  Sterimol/L: 18.6217 
 
 Surface and Volume Properties
  Accessible surface: 603.332  Positive charged surface: 409.676  Negative charged surface: 193.656  Volume: 324.75
  Hydrophobic surface: 503.735  Hydrophilic surface: 99.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03128733
PUBCHEM-ZINC04528464