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PUBCHEM-ZINC02939143

MMsINC code: MMs02963130

Type: Ionized
Formula: C24H40N4O+2
SMILES:   OC(CNCC[NH+](CC)CC)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C24H38N4O/c1-4-26(5-2)12-11-25-16-19(29)17-27-13-14-28-22-10-9-18(3)15-21(22)20-7-6-8-23(27)24(20)28/h9-10,15,19,23,25,29H,4-8,11-14,16-17H2,1-3H3/p+2/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.611 g/mol  logS: -2.87126  SlogP: 0.46269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492296  Sterimol/B1: 2.91501  Sterimol/B2: 4.09758  Sterimol/B3: 4.2219
  Sterimol/B4: 6.90202  Sterimol/L: 22.3212 
 
 Surface and Volume Properties
  Accessible surface: 753.759  Positive charged surface: 593.466  Negative charged surface: 154.42  Volume: 435.25
  Hydrophobic surface: 637.785  Hydrophilic surface: 115.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs02963129
PUBCHEM-ZINC02939143