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CHEMBRIDGE-ZINC04894613

 MMsINC code: MMs00809496
Type: Neutral
Formula: C18H30N4O2
SMILES:   O=C(Nc1ccc(NC(=O)CNCCCC)cc1)CNCCCC
InChI:   InChI=1/C18H30N4O2/c1-3-5-11-19-13-17(23)21-15-7-9-16(10-8-15)22-18(24)14-20-12-6-4-2/h7-10,19-20H,3-6,11-14H2,1-2H3,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -3.41134  SlogP: 2.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109716  Sterimol/B1: 2.05886  Sterimol/B2: 2.4821  Sterimol/B3: 3.00795
  Sterimol/B4: 8.84974  Sterimol/L: 23.9327 
 
 Surface and Volume Properties
  Accessible surface: 712.592  Positive charged surface: 540.48  Negative charged surface: 172.113  Volume: 354
  Hydrophobic surface: 538.479  Hydrophilic surface: 174.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00809497
CHEMBRIDGE-ZINC04894613