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IFLAB-ZINC04330470

 MMsINC code: MMs02042363
Type: Ionized
Formula: C22H29N4O4+
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCC([NH+](C)C)c2ccc(N(C)C)cc2)cc1)C
InChI:   InChI=1/C22H28N4O4/c1-25(2)18-12-8-15(9-13-18)19(26(3)4)14-23-20(27)21(28)24-17-10-6-16(7-11-17)22(29)30-5/h6-13,19H,14H2,1-5H3,(H,23,27)(H,24,28)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -3.71008  SlogP: 0.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349111  Sterimol/B1: 2.43208  Sterimol/B2: 2.44051  Sterimol/B3: 4.97668
  Sterimol/B4: 6.24159  Sterimol/L: 24.0314 
 
 Surface and Volume Properties
  Accessible surface: 735.991  Positive charged surface: 570.751  Negative charged surface: 165.24  Volume: 412.375
  Hydrophobic surface: 579.168  Hydrophilic surface: 156.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02042362
IFLAB-ZINC04330470