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PUBCHEM-ZINC06486942

 MMsINC code: MMs03761764
Type: Neutral
Formula: C18H24N4O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)C)CCCN
InChI:   InChI=1/C18H24N4O2/c1-12(20)17(23)22-16(7-4-10-19)18(24)21-15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11-12,16H,4,7,10,19-20H2,1H3,(H,21,24)(H,22,23)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.75089  SlogP: 1.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942753  Sterimol/B1: 3.26527  Sterimol/B2: 3.31903  Sterimol/B3: 4.26809
  Sterimol/B4: 7.38108  Sterimol/L: 16.5736 
 
 Surface and Volume Properties
  Accessible surface: 611.82  Positive charged surface: 410.378  Negative charged surface: 190.485  Volume: 326.375
  Hydrophobic surface: 409.598  Hydrophilic surface: 202.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03761765
PUBCHEM-ZINC06486942