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MAYBRIDGE-ZINC00171607

 MMsINC code: MMs02146417
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(NCCN1CCCCC1)c1[nH]c2c(cc(cc2)CC)c1
InChI:   InChI=1/C18H25N3O/c1-2-14-6-7-16-15(12-14)13-17(20-16)18(22)19-8-11-21-9-4-3-5-10-21/h6-7,12-13,20H,2-5,8-11H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.61501  SlogP: 2.94597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221582  Sterimol/B1: 2.208  Sterimol/B2: 3.39162  Sterimol/B3: 4.05454
  Sterimol/B4: 4.75477  Sterimol/L: 20.3851 
 
 Surface and Volume Properties
  Accessible surface: 603.804  Positive charged surface: 424.347  Negative charged surface: 172.969  Volume: 313
  Hydrophobic surface: 506.048  Hydrophilic surface: 97.756
 
 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


MMs02146418
MAYBRIDGE-ZINC00171607