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SIAL-ZINC04530303

 MMsINC code: MMs03917514
Type: Neutral
Formula: C14H30N4O2
SMILES:   O=C(NCCNC(=O)C(N(C)C)CC)C(N(C)C)CC
InChI:   InChI=1/C14H30N4O2/c1-7-11(17(3)4)13(19)15-9-10-16-14(20)12(8-2)18(5)6/h11-12H,7-10H2,1-6H3,(H,15,19)(H,16,20)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.42 g/mol  logS: -0.78942  SlogP: -0.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431155  Sterimol/B1: 2.30211  Sterimol/B2: 3.51045  Sterimol/B3: 3.80084
  Sterimol/B4: 6.32224  Sterimol/L: 16.8849 
 
 Surface and Volume Properties
  Accessible surface: 587.05  Positive charged surface: 498.047  Negative charged surface: 89.0032  Volume: 305.125
  Hydrophobic surface: 478.359  Hydrophilic surface: 108.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03917515
SIAL-ZINC04530303