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COMGENEX-ZINC04781799

MMsINC code: MMs01160360

Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C(N1CC[NH+](CC1)CC)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H28N4O/c1-4-26-12-14-27(15-13-26)24(29)23-17-21(20-8-6-5-7-9-20)25-28(23)22-11-10-18(2)16-19(22)3/h5-11,16-17H,4,12-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -5.11097  SlogP: 2.51674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152878  Sterimol/B1: 2.09404  Sterimol/B2: 3.87701  Sterimol/B3: 7.22821
  Sterimol/B4: 7.81393  Sterimol/L: 17.1988 
 
 Surface and Volume Properties
  Accessible surface: 663.201  Positive charged surface: 440.022  Negative charged surface: 223.179  Volume: 406.875
  Hydrophobic surface: 579.849  Hydrophilic surface: 83.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01160359
COMGENEX-ZINC04781799