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BACHEM-ZINC04899738

 MMsINC code: MMs00485270
Type: Neutral
Formula: C22H29N5O3
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(N)CCCNC(N)=N)Cc1ccccc1
InChI:   InChI=1/C22H29N5O3/c23-18(12-7-13-26-22(24)25)20(28)27-19(14-16-8-3-1-4-9-16)21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,23H2,(H,27,28)(H4,24,25,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.18399  SlogP: 1.31424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471823  Sterimol/B1: 2.4042  Sterimol/B2: 3.27049  Sterimol/B3: 4.1152
  Sterimol/B4: 10.8405  Sterimol/L: 21.133 
 
 Surface and Volume Properties
  Accessible surface: 740.335  Positive charged surface: 493.307  Negative charged surface: 247.029  Volume: 407.625
  Hydrophobic surface: 500.726  Hydrophilic surface: 239.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00485271
BACHEM-ZINC04899738