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COMGENEX-ZINC06689306

 MMsINC code: MMs01184416
Type: Ionized
Formula: C20H35N4O3+
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1CCCCC1)CCC[NH2+]Cc1nccn1C
InChI:   InChI=1/C20H34N4O3/c1-20(2,3)27-19(26)24(18(25)16-9-6-5-7-10-16)13-8-11-21-15-17-22-12-14-23(17)4/h12,14,16,21H,5-11,13,15H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.00198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.525 g/mol  logS: -2.99967  SlogP: 2.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723553  Sterimol/B1: 2.52652  Sterimol/B2: 2.97723  Sterimol/B3: 6.04321
  Sterimol/B4: 8.42667  Sterimol/L: 19.0858 
 
 Surface and Volume Properties
  Accessible surface: 695.821  Positive charged surface: 558.173  Negative charged surface: 137.648  Volume: 398.5
  Hydrophobic surface: 550.439  Hydrophilic surface: 145.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01184414
COMGENEX-ZINC06689306