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CHEMDIV-ZINC04931617

 MMsINC code: MMs00970241
Type: Neutral
Formula: C19H28N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)CN1CCN(Cc2ccccc2)C1=O
InChI:   InChI=1/C19H28N4O3/c24-18(20-7-4-8-21-11-13-26-14-12-21)16-23-10-9-22(19(23)25)15-17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -1.8728  SlogP: 1.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388165  Sterimol/B1: 3.04013  Sterimol/B2: 3.30175  Sterimol/B3: 4.57199
  Sterimol/B4: 5.88094  Sterimol/L: 21.5267 
 
 Surface and Volume Properties
  Accessible surface: 678.912  Positive charged surface: 536.397  Negative charged surface: 142.515  Volume: 362.5
  Hydrophobic surface: 579.657  Hydrophilic surface: 99.255
 
 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


MMs00970242
CHEMDIV-ZINC04931617