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PUBCHEM-ZINC01586213

 MMsINC code: MMs02815440
Type: Neutral
Formula: C23H30N8O5
SMILES:   O=C1N(CCCC(C(=O)C)CCCN2C(=O)c3n(cnc3N(C)C2=O)C)C(=O)N(c2ncn(
c12)C)C
InChI:   InChI=1/C23H30N8O5/c1-14(32)15(8-6-10-30-20(33)16-18(24-12-26(16)2)28(4)22(30)35)9-7-11-31-21(34)17-19(25-13-27(17)3)29(5)23(31)36/h12-13,15H,6-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.544 g/mol  logS: -2.68839  SlogP: 2.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524028  Sterimol/B1: 2.46661  Sterimol/B2: 3.51417  Sterimol/B3: 5.0756
  Sterimol/B4: 7.01291  Sterimol/L: 21.5999 
 
 Surface and Volume Properties
  Accessible surface: 797.103  Positive charged surface: 635.433  Negative charged surface: 161.671  Volume: 453.5
  Hydrophobic surface: 609.535  Hydrophilic surface: 187.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: no related molecules available.