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PEAKDALE-ZINC01736341

 MMsINC code: MMs02614041
Type: Neutral
Formula: C18H24N4O
SMILES:   O1CCN(CC1)CCCNc1ncc(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O/c1-15-3-5-16(6-4-15)17-13-20-18(21-14-17)19-7-2-8-22-9-11-23-12-10-22/h3-6,13-14H,2,7-12H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -3.97738  SlogP: 2.58622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138064  Sterimol/B1: 3.09689  Sterimol/B2: 3.13861  Sterimol/B3: 3.29477
  Sterimol/B4: 4.53398  Sterimol/L: 20.9821 
 
 Surface and Volume Properties
  Accessible surface: 619.165  Positive charged surface: 475.57  Negative charged surface: 132.693  Volume: 321.75
  Hydrophobic surface: 548.112  Hydrophilic surface: 71.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02614042
PEAKDALE-ZINC01736341