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IFLAB-ZINC05258404

 MMsINC code: MMs02087496
Type: Neutral
Formula: C20H24N4O5
SMILES:   OC(=O)C(NCCNc1cc(ccc1)C)CC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C20H24N4O5/c1-13-4-3-5-15(10-13)21-8-9-22-18(20(26)27)12-19(25)23-17-11-16(24(28)29)7-6-14(17)2/h3-7,10-11,18,21-22H,8-9,12H2,1-2H3,(H,23,25)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -4.24709  SlogP: 2.69514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421297  Sterimol/B1: 2.53992  Sterimol/B2: 5.33836  Sterimol/B3: 5.79815
  Sterimol/B4: 8.64823  Sterimol/L: 19.0922 
 
 Surface and Volume Properties
  Accessible surface: 702.897  Positive charged surface: 406.794  Negative charged surface: 296.103  Volume: 371.75
  Hydrophobic surface: 483.002  Hydrophilic surface: 219.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.