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IBS-ZINC06664818

 MMsINC code: MMs01963900
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O(CC)c1ccccc1C(=O)NCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1
InChI:   InChI=1/C21H27N5O3/c1-2-29-17-6-4-3-5-15(17)20(28)22-13-18(27)26-11-8-21(9-12-26)19-16(7-10-25-21)23-14-24-19/h3-6,14,25H,2,7-13H2,1H3,(H,22,28)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.13194  SlogP: 0.48707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515544  Sterimol/B1: 2.04264  Sterimol/B2: 3.66402  Sterimol/B3: 4.66452
  Sterimol/B4: 8.84522  Sterimol/L: 18.6548 
 
 Surface and Volume Properties
  Accessible surface: 689.679  Positive charged surface: 528.581  Negative charged surface: 161.098  Volume: 387.375
  Hydrophobic surface: 521.81  Hydrophilic surface: 167.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01963899
IBS-ZINC06664818