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CHEMDIV-ZINC03960201

 MMsINC code: MMs00921964
Type: Neutral
Formula: C28H32N4O4
SMILES:   O=C1N(CCC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(CCOC)C1c1c2c([nH]c1)c
ccc2
InChI:   InChI=1/C28H32N4O4/c1-36-17-16-32-26(22-18-30-23-11-5-4-8-19(22)23)25(20-9-2-3-10-21(20)28(32)35)27(34)29-13-7-15-31-14-6-12-24(31)33/h2-5,8-11,18,25-26,30H,6-7,12-17H2,1H3,(H,29,34)/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.588 g/mol  logS: -4.35734  SlogP: 3.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124926  Sterimol/B1: 2.13621  Sterimol/B2: 3.68017  Sterimol/B3: 6.86286
  Sterimol/B4: 10.0212  Sterimol/L: 18.9721 
 
 Surface and Volume Properties
  Accessible surface: 787.644  Positive charged surface: 564.471  Negative charged surface: 220.572  Volume: 475
  Hydrophobic surface: 673.975  Hydrophilic surface: 113.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.