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CHEMDIV-ZINC06598579

 MMsINC code: MMs00998984
Type: Neutral
Formula: C18H25N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H25N3O2/c22-18(19-8-9-21-10-12-23-13-11-21)7-3-4-15-14-20-17-6-2-1-5-16(15)17/h1-2,5-6,14,20H,3-4,7-13H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.15544  SlogP: 1.93897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049674  Sterimol/B1: 2.52177  Sterimol/B2: 3.45837  Sterimol/B3: 4.18336
  Sterimol/B4: 6.93694  Sterimol/L: 19.6273 
 
 Surface and Volume Properties
  Accessible surface: 620.102  Positive charged surface: 463.901  Negative charged surface: 151.482  Volume: 321.5
  Hydrophobic surface: 509.259  Hydrophilic surface: 110.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00998985
CHEMDIV-ZINC06598579