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CHEMDIV-ZINC03665918

 MMsINC code: MMs00916208
Type: Ionized
Formula: C23H31N4O3+
SMILES:   OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C23H30N4O3/c1-5-26(6-2)14-13-24-21(28)23(30)19-9-7-8-10-20(19)25-22(29)27(23)18-12-11-16(3)17(4)15-18/h7-12,15,30H,5-6,13-14H2,1-4H3,(H,24,28)(H,25,29)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.77021  SlogP: 1.85304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208236  Sterimol/B1: 4.0095  Sterimol/B2: 4.71969  Sterimol/B3: 6.10195
  Sterimol/B4: 9.26841  Sterimol/L: 12.6969 
 
 Surface and Volume Properties
  Accessible surface: 706.659  Positive charged surface: 465.725  Negative charged surface: 240.933  Volume: 418.875
  Hydrophobic surface: 543.512  Hydrophilic surface: 163.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Parent related molecule:


MMs00916207
CHEMDIV-ZINC03665918