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CHEMDIV-ZINC04035762

 MMsINC code: MMs00923905
Type: Ionized
Formula: C24H30N3O3+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCc2occc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C24H29N3O3/c1-3-18-6-8-20(9-7-18)24-26-22(17(2)30-24)16-27-12-10-19(11-13-27)23(28)25-15-21-5-4-14-29-21/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.18848  SlogP: 3.44949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711588  Sterimol/B1: 2.39327  Sterimol/B2: 4.10842  Sterimol/B3: 5.0266
  Sterimol/B4: 11.2648  Sterimol/L: 19.9592 
 
 Surface and Volume Properties
  Accessible surface: 759.917  Positive charged surface: 507.075  Negative charged surface: 252.841  Volume: 418.875
  Hydrophobic surface: 656.447  Hydrophilic surface: 103.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00923904
CHEMDIV-ZINC04035762