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NANOSIN-ZINC02683935

 MMsINC code: MMs02202302
Type: Ionized
Formula: C21H28N3O2+
SMILES:   O=C(NC(C(=O)NCC[NH+](C)C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27N3O2/c1-16(20(25)22-14-15-24(2)3)23-21(26)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -3.60822  SlogP: 0.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866412  Sterimol/B1: 2.05712  Sterimol/B2: 3.26136  Sterimol/B3: 6.49167
  Sterimol/B4: 7.25738  Sterimol/L: 18.9634 
 
 Surface and Volume Properties
  Accessible surface: 676.084  Positive charged surface: 473.078  Negative charged surface: 203.006  Volume: 374.75
  Hydrophobic surface: 531.607  Hydrophilic surface: 144.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02202301
NANOSIN-ZINC02683935