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PUBCHEM-ZINC06579581

 MMsINC code: MMs03806634
Type: Ionized
Formula: C21H30N4O2+2
SMILES:   O=C(Nc1ccccc1)C(NC(=O)C([NH3+])CCc1ccccc1)CCC[NH3+]
InChI:   InChI=1/C21H28N4O2/c22-15-7-12-19(21(27)24-17-10-5-2-6-11-17)25-20(26)18(23)14-13-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15,22-23H2,(H,24,27)(H,25,26)/p+2/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -3.52816  SlogP: 0.37527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071454  Sterimol/B1: 3.51711  Sterimol/B2: 3.52393  Sterimol/B3: 6.23445
  Sterimol/B4: 8.58541  Sterimol/L: 15.7907 
 
 Surface and Volume Properties
  Accessible surface: 726.106  Positive charged surface: 504.689  Negative charged surface: 221.417  Volume: 387.5
  Hydrophobic surface: 523.575  Hydrophilic surface: 202.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03806633
PUBCHEM-ZINC06579581