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COMGENEX-ZINC04157700

 MMsINC code: MMs01129766
Type: Ionized
Formula: C21H30N3O3+
SMILES:   O(C)c1ccccc1CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)CCCC
InChI:   InChI=1/C21H29N3O3/c1-3-4-8-16(25)13-24-11-10-18-17(14-24)21(26)23-20(22-18)12-15-7-5-6-9-19(15)27-2/h5-7,9,16,25H,3-4,8,10-14H2,1-2H3,(H,22,23,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.11588  SlogP: 0.85977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659243  Sterimol/B1: 3.10867  Sterimol/B2: 4.44795  Sterimol/B3: 5.54522
  Sterimol/B4: 5.62986  Sterimol/L: 20.3723 
 
 Surface and Volume Properties
  Accessible surface: 685.976  Positive charged surface: 526.947  Negative charged surface: 159.029  Volume: 376.5
  Hydrophobic surface: 553.13  Hydrophilic surface: 132.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01129765
COMGENEX-ZINC04157700