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NCID-ZINC01690442

 MMsINC code: MMs02322746
Type: Neutral
Formula: C28H30N8O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCCN=1)Nc1ccc(NC(=O)Nc2ccc(cc2)C=2NCCCN=2
)cc1
InChI:   InChI=1/C28H30N8O2/c37-27(33-21-7-3-19(4-8-21)25-29-15-1-16-30-25)35-23-11-13-24(14-12-23)36-28(38)34-22-9-5-20(6-10-22)26-31-17-2-18-32-26/h3-14H,1-2,15-18H2,(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)=100.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.602 g/mol  logS: -6.30224  SlogP: 4.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329128  Sterimol/B1: 4.19168  Sterimol/B2: 4.88781  Sterimol/B3: 5.0822
  Sterimol/B4: 5.48003  Sterimol/L: 27.6393 
 
 Surface and Volume Properties
  Accessible surface: 873.701  Positive charged surface: 628.379  Negative charged surface: 245.323  Volume: 487.5
  Hydrophobic surface: 670.299  Hydrophilic surface: 203.402
 
 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.