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COMGENEX-ZINC04382831

 MMsINC code: MMs01136036
Type: Ionized
Formula: C20H31N4O2+
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(C(=O)CCC)CCCCCC[NH3+])C
InChI:   InChI=1/C20H30N4O2/c1-3-10-18(25)24(14-9-5-4-8-13-21)15(2)19-22-17-12-7-6-11-16(17)20(26)23-19/h6-7,11-12,15H,3-5,8-10,13-14,21H2,1-2H3,(H,22,23,26)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.78364  SlogP: 2.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270326  Sterimol/B1: 2.26449  Sterimol/B2: 2.97928  Sterimol/B3: 7.61621
  Sterimol/B4: 11.3344  Sterimol/L: 14.9754 
 
 Surface and Volume Properties
  Accessible surface: 692.494  Positive charged surface: 516.737  Negative charged surface: 175.757  Volume: 376.75
  Hydrophobic surface: 489.192  Hydrophilic surface: 203.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01136035
COMGENEX-ZINC04382831