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IFLAB-ZINC04062833

 MMsINC code: MMs02011440
Type: Ionized
Formula: C22H29FN5O2+
SMILES:   Fc1ccc(cc1)CNC(=O)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1
InChI:   InChI=1/C22H28FN5O2/c1-2-27-10-12-28(13-11-27)20(18-4-3-9-24-15-18)16-26-22(30)21(29)25-14-17-5-7-19(23)8-6-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,25,29)(H,26,30)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -2.75576  SlogP: 0.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818649  Sterimol/B1: 2.56246  Sterimol/B2: 3.31165  Sterimol/B3: 4.93271
  Sterimol/B4: 10.7644  Sterimol/L: 18.6532 
 
 Surface and Volume Properties
  Accessible surface: 724.059  Positive charged surface: 507.152  Negative charged surface: 216.907  Volume: 409.125
  Hydrophobic surface: 564.881  Hydrophilic surface: 159.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02011439
IFLAB-ZINC04062833