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CHEMDIV-ZINC05055957

 MMsINC code: MMs00984509
Type: Ionized
Formula: C27H34N3O2+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCc2ccc(cc2)C)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O2/c1-4-21-11-13-23(14-12-21)27-29-25(20(3)32-27)18-30-15-5-6-24(17-30)26(31)28-16-22-9-7-19(2)8-10-22/h7-14,24H,4-6,15-18H2,1-3H3,(H,28,31)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.588 g/mol  logS: -6.91083  SlogP: 4.16491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481377  Sterimol/B1: 2.34612  Sterimol/B2: 3.24462  Sterimol/B3: 5.3204
  Sterimol/B4: 10.7525  Sterimol/L: 21.9499 
 
 Surface and Volume Properties
  Accessible surface: 808.335  Positive charged surface: 563.111  Negative charged surface: 245.224  Volume: 454.75
  Hydrophobic surface: 709.583  Hydrophilic surface: 98.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00984508
CHEMDIV-ZINC05055957