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NCID-ZINC05460589

 MMsINC code: MMs02463770
Type: Neutral
Formula: C21H25N5O8
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[
O-])C(O)=O
InChI:   InChI=1/C21H25N5O8/c22-16(20(28)24-18(21(29)30)11-13-4-7-15(27)8-5-13)3-1-2-10-23-17-9-6-14(25(31)32)12-19(17)26(33)34/h4-9,12,16,18,23,27H,1-3,10-11,22H2,(H,24,28)(H,29,30)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.458 g/mol  logS: -4.6943  SlogP: 1.93017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422879  Sterimol/B1: 2.29547  Sterimol/B2: 4.55098  Sterimol/B3: 6.1273
  Sterimol/B4: 7.57929  Sterimol/L: 22.379 
 
 Surface and Volume Properties
  Accessible surface: 772.854  Positive charged surface: 417.775  Negative charged surface: 355.08  Volume: 414.625
  Hydrophobic surface: 391.317  Hydrophilic surface: 381.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.