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IFLAB-ZINC05258393

 MMsINC code: MMs02087483
Type: Neutral
Formula: C19H29N3O5
SMILES:   OC(=O)C(NCC(CCCC)CC)CC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C19H29N3O5/c1-4-6-7-14(5-2)12-20-17(19(24)25)11-18(23)21-16-10-15(22(26)27)9-8-13(16)3/h8-10,14,17,20H,4-7,11-12H2,1-3H3,(H,21,23)(H,24,25)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.457 g/mol  logS: -4.974  SlogP: 3.49102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862783  Sterimol/B1: 4.14349  Sterimol/B2: 4.98516  Sterimol/B3: 5.74807
  Sterimol/B4: 6.66455  Sterimol/L: 18.0345 
 
 Surface and Volume Properties
  Accessible surface: 690.224  Positive charged surface: 434.819  Negative charged surface: 255.406  Volume: 369.875
  Hydrophobic surface: 454.507  Hydrophilic surface: 235.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.