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NIH-ZINC03959018

 MMsINC code: MMs02526342
Type: Neutral
Formula: C18H27N3O2
SMILES:   O1CCN(CC1)C(CNC(=O)C1CCCCC1)c1cccnc1
InChI:   InChI=1/C18H27N3O2/c22-18(15-5-2-1-3-6-15)20-14-17(16-7-4-8-19-13-16)21-9-11-23-12-10-21/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -2.31676  SlogP: 2.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600287  Sterimol/B1: 2.8689  Sterimol/B2: 2.89132  Sterimol/B3: 3.89473
  Sterimol/B4: 8.34687  Sterimol/L: 16.0211 
 
 Surface and Volume Properties
  Accessible surface: 573.105  Positive charged surface: 470.523  Negative charged surface: 102.582  Volume: 322.375
  Hydrophobic surface: 509.411  Hydrophilic surface: 63.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02526343
NIH-ZINC03959018