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NCID-ZINC04887404

 MMsINC code: MMs02412762
Type: Neutral
Formula: C28H38N8O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCCN=1)NCCCCCCNC(=O)Nc1ccc(cc1)C=1NCCCN=1
InChI:   InChI=1/C28H38N8O2/c37-27(35-23-11-7-21(8-12-23)25-29-17-5-18-30-25)33-15-3-1-2-4-16-34-28(38)36-24-13-9-22(10-14-24)26-31-19-6-20-32-26/h7-14H,1-6,15-20H2,(H,29,30)(H,31,32)(H2,33,35,37)(H2,34,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.666 g/mol  logS: -5.25594  SlogP: 3.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524153  Sterimol/B1: 2.8746  Sterimol/B2: 3.55637  Sterimol/B3: 3.88017
  Sterimol/B4: 5.14859  Sterimol/L: 34.1066 
 
 Surface and Volume Properties
  Accessible surface: 946.132  Positive charged surface: 732.349  Negative charged surface: 213.783  Volume: 514.5
  Hydrophobic surface: 737.907  Hydrophilic surface: 208.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.