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NCID-ZINC05840730

 MMsINC code: MMs02505530
Type: Neutral
Formula: C28H32N4O7
SMILES:   O(C(=O)c1nc2c(nc1NCc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)ccc
c2)CC
InChI:   InChI=1/C28H32N4O7/c1-4-37-23(33)16-15-22(27(35)38-5-2)32-26(34)19-13-11-18(12-14-19)17-29-25-24(28(36)39-6-3)30-20-9-7-8-10-21(20)31-25/h7-14,22H,4-6,15-17H2,1-3H3,(H,29,31)(H,32,34)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.585 g/mol  logS: -5.12214  SlogP: 3.6898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0374569  Sterimol/B1: 1.98007  Sterimol/B2: 2.90392  Sterimol/B3: 5.80929
  Sterimol/B4: 13.1442  Sterimol/L: 22.3324 
 
 Surface and Volume Properties
  Accessible surface: 957.332  Positive charged surface: 637.121  Negative charged surface: 320.21  Volume: 507.625
  Hydrophobic surface: 698.826  Hydrophilic surface: 258.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.