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CHEMDIV-ZINC06772217

 MMsINC code: MMs01019817
Type: Ionized
Formula: C22H32N3O2+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCCCC)c1C)-c1ccccc1C
InChI:   InChI=1/C22H31N3O2/c1-4-5-12-23-21(26)18-10-8-13-25(14-18)15-20-17(3)27-22(24-20)19-11-7-6-9-16(19)2/h6-7,9,11,18H,4-5,8,10,12-15H2,1-3H3,(H,23,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.19799  SlogP: 2.93604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487932  Sterimol/B1: 3.03228  Sterimol/B2: 4.26505  Sterimol/B3: 5.21321
  Sterimol/B4: 5.82936  Sterimol/L: 22.5819 
 
 Surface and Volume Properties
  Accessible surface: 722.563  Positive charged surface: 528.814  Negative charged surface: 193.749  Volume: 393.125
  Hydrophobic surface: 631.73  Hydrophilic surface: 90.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01019816
CHEMDIV-ZINC06772217