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PUBCHEM-ZINC06190955

 MMsINC code: MMs03591190
Type: Ionized
Formula: C20H35N6O6+
SMILES:   O=C1N(CC(O)CN2CC[NH+](CC2)CC(O)CN2C(=O)C(NC2=O)(C)C)C(=O)NC1
(C)C
InChI:   InChI=1/C20H34N6O6/c1-19(2)15(29)25(17(31)21-19)11-13(27)9-23-5-7-24(8-6-23)10-14(28)12-26-16(30)20(3,4)22-18(26)32/h13-14,27-28H,5-12H2,1-4H3,(H,21,31)(H,22,32)/p+1/t13-,14+

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Potential Energy
Epot(MMFF94)=42.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.536 g/mol  logS: -1.30243  SlogP: -3.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312319  Sterimol/B1: 3.18327  Sterimol/B2: 3.8282  Sterimol/B3: 4.04936
  Sterimol/B4: 4.1424  Sterimol/L: 23.9906 
 
 Surface and Volume Properties
  Accessible surface: 763.261  Positive charged surface: 558.806  Negative charged surface: 204.455  Volume: 428.125
  Hydrophobic surface: 448.778  Hydrophilic surface: 314.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03591189
PUBCHEM-ZINC06190955