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CHEMDIV-ZINC04911744

 MMsINC code: MMs00965019
Type: Ionized
Formula: C23H29N4O2+
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C23H28N4O2/c1-4-27(5-2)15-14-24-23(28)18-16-22(25-19-11-7-6-10-17(18)19)26-20-12-8-9-13-21(20)29-3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.62943  SlogP: 2.6415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287921  Sterimol/B1: 2.2216  Sterimol/B2: 3.73981  Sterimol/B3: 5.00982
  Sterimol/B4: 10.3814  Sterimol/L: 19.9481 
 
 Surface and Volume Properties
  Accessible surface: 731.247  Positive charged surface: 511.294  Negative charged surface: 215.334  Volume: 406.75
  Hydrophobic surface: 601.473  Hydrophilic surface: 129.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00965018
CHEMDIV-ZINC04911744