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PUBCHEM-ZINC00178718

 MMsINC code: MMs02636725
Type: Neutral
Formula: C18H27N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C18H27N3O2/c1-15-3-2-4-18(13-15)20-11-9-19(10-12-20)14-16-5-7-17(8-6-16)21(22)23/h5-8,15,18H,2-4,9-14H2,1H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -4.07965  SlogP: 3.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934615  Sterimol/B1: 3.06046  Sterimol/B2: 4.52459  Sterimol/B3: 4.5562
  Sterimol/B4: 4.99524  Sterimol/L: 17.0367 
 
 Surface and Volume Properties
  Accessible surface: 567.394  Positive charged surface: 384.014  Negative charged surface: 183.38  Volume: 319.625
  Hydrophobic surface: 459.12  Hydrophilic surface: 108.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02636726
PUBCHEM-ZINC00178718