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NCID-ZINC01625219

 MMsINC code: MMs02272034
Type: Ionized
Formula: C21H21N6O2+
SMILES:   O=C1NC(=Nc2ncn(c12)CC[NH2+]Cc1ccccc1)NC(=O)c1ccccc1
InChI:   InChI=1/C21H20N6O2/c28-19(16-9-5-2-6-10-16)25-21-24-18-17(20(29)26-21)27(14-23-18)12-11-22-13-15-7-3-1-4-8-15/h1-10,14,22H,11-13H2,(H2,24,25,26,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.17197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.439 g/mol  logS: -4.66074  SlogP: 1.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257026  Sterimol/B1: 2.40505  Sterimol/B2: 2.48492  Sterimol/B3: 4.03368
  Sterimol/B4: 10.9082  Sterimol/L: 18.4677 
 
 Surface and Volume Properties
  Accessible surface: 665.964  Positive charged surface: 431.341  Negative charged surface: 234.623  Volume: 371.375
  Hydrophobic surface: 500.285  Hydrophilic surface: 165.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02272033
NCID-ZINC01625219