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ASINEX-ZINC05001172

 MMsINC code: MMs00430307
Type: Neutral
Formula: C20H26N6O4
SMILES:   O=C(NC1CCN(CC1)c1ncccc1[N+](=O)[O-])C(NC(=O)C)Cc1n(ccc1)C
InChI:   InChI=1/C20H26N6O4/c1-14(27)22-17(13-16-5-4-10-24(16)2)20(28)23-15-7-11-25(12-8-15)19-18(26(29)30)6-3-9-21-19/h3-6,9-10,15,17H,7-8,11-13H2,1-2H3,(H,22,27)(H,23,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.466 g/mol  logS: -2.38004  SlogP: 1.51987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543635  Sterimol/B1: 2.10096  Sterimol/B2: 3.59658  Sterimol/B3: 4.1999
  Sterimol/B4: 8.32819  Sterimol/L: 19.5236 
 
 Surface and Volume Properties
  Accessible surface: 667.364  Positive charged surface: 448.435  Negative charged surface: 218.929  Volume: 384.125
  Hydrophobic surface: 505.774  Hydrophilic surface: 161.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.