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COMGENEX-ZINC00740237

 MMsINC code: MMs01126321
Type: Ionized
Formula: C23H28N5O3+
SMILES:   O(C)c1cc(NC(=O)N2CC[NH+](CC2)C(C)C2=Nc3c(cccc3)C(=O)N2C)ccc1
InChI:   InChI=1/C23H27N5O3/c1-16(21-25-20-10-5-4-9-19(20)22(29)26(21)2)27-11-13-28(14-12-27)23(30)24-17-7-6-8-18(15-17)31-3/h4-10,15-16H,11-14H2,1-3H3,(H,24,30)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -4.21705  SlogP: 1.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680813  Sterimol/B1: 1.99809  Sterimol/B2: 3.46894  Sterimol/B3: 6.5624
  Sterimol/B4: 8.08101  Sterimol/L: 18.4407 
 
 Surface and Volume Properties
  Accessible surface: 716.581  Positive charged surface: 512.479  Negative charged surface: 204.101  Volume: 411.875
  Hydrophobic surface: 602.709  Hydrophilic surface: 113.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01126320
COMGENEX-ZINC00740237