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NCID-ZINC05066696

 MMsINC code: MMs02436769
Type: Neutral
Formula: C28H40N6O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCN(CC)CC)C)C(C(=O)NCCN(CC)CC)=C(N)
C(=O)C=2C
InChI:   InChI=1/C28H40N6O4/c1-7-33(8-2)15-13-30-27(36)19-12-11-17(5)25-22(19)32-23-20(21(29)24(35)18(6)26(23)38-25)28(37)31-14-16-34(9-3)10-4/h11-12H,7-10,13-16,29H2,1-6H3,(H,30,36)(H,31,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.666 g/mol  logS: -5.28457  SlogP: 2.05902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874731  Sterimol/B1: 3.95389  Sterimol/B2: 5.04246  Sterimol/B3: 7.35423
  Sterimol/B4: 9.43123  Sterimol/L: 18.5286 
 
 Surface and Volume Properties
  Accessible surface: 910.936  Positive charged surface: 664.968  Negative charged surface: 245.968  Volume: 523.125
  Hydrophobic surface: 665.195  Hydrophilic surface: 245.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02436770
NCID-ZINC05066696