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NCID-ZINC06002712

 MMsINC code: MMs02514611
Type: Neutral
Formula: C20H28N4O5
SMILES:   O=C1NC(CCCCNC(=O)CCC1NC(OCc1ccccc1)=O)C(=O)NC
InChI:   InChI=1/C20H28N4O5/c1-21-18(26)15-9-5-6-12-22-17(25)11-10-16(19(27)23-15)24-20(28)29-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)(H,24,28)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.467 g/mol  logS: -2.96338  SlogP: 0.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151292  Sterimol/B1: 2.38136  Sterimol/B2: 4.6302  Sterimol/B3: 4.88388
  Sterimol/B4: 8.61194  Sterimol/L: 17.2067 
 
 Surface and Volume Properties
  Accessible surface: 656.616  Positive charged surface: 488.198  Negative charged surface: 168.418  Volume: 374.125
  Hydrophobic surface: 528.175  Hydrophilic surface: 128.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.