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NIH-ZINC04035105

 MMsINC code: MMs02527646
Type: Ionized
Formula: C28H37N4O3+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCCN(CC)c2ccccc2)c1C)-c1ccc(OC)cc
1
InChI:   InChI=1/C28H36N4O3/c1-4-32(24-10-6-5-7-11-24)18-16-29-27(33)23-9-8-17-31(19-23)20-26-21(2)35-28(30-26)22-12-14-25(34-3)15-13-22/h5-7,10-15,23H,4,8-9,16-20H2,1-3H3,(H,29,33)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.629 g/mol  logS: -5.77921  SlogP: 3.36262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295447  Sterimol/B1: 3.20158  Sterimol/B2: 4.30786  Sterimol/B3: 5.07569
  Sterimol/B4: 9.26557  Sterimol/L: 23.2289 
 
 Surface and Volume Properties
  Accessible surface: 858.991  Positive charged surface: 620.627  Negative charged surface: 238.364  Volume: 492.875
  Hydrophobic surface: 755.752  Hydrophilic surface: 103.239
 
 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: 0
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Parent related molecule:


MMs02527645
NIH-ZINC04035105