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COMGENEX-ZINC04562037

 MMsINC code: MMs01146628
Type: Ionized
Formula: C27H37N4O+
SMILES:   O=C(NC(CCC[NH+](CC)CC)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C27H36N4O/c1-6-30(7-2)17-11-12-22(5)28-27(32)26-19-24(23-13-9-8-10-14-23)29-31(26)25-16-15-20(3)18-21(25)4/h8-10,13-16,18-19,22H,6-7,11-12,17H2,1-5H3,(H,28,32)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.62 g/mol  logS: -6.12608  SlogP: 3.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643702  Sterimol/B1: 3.57243  Sterimol/B2: 4.12133  Sterimol/B3: 6.10554
  Sterimol/B4: 9.98853  Sterimol/L: 17.3114 
 
 Surface and Volume Properties
  Accessible surface: 793.734  Positive charged surface: 526.646  Negative charged surface: 267.088  Volume: 471.375
  Hydrophobic surface: 680.879  Hydrophilic surface: 112.855
 
 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:


MMs01146627
COMGENEX-ZINC04562037