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CHEMDIV-ZINC06737878

 MMsINC code: MMs01006145
Type: Ionized
Formula: C23H25N4O3+
SMILES:   O1CCN(CC1)c1c2c3c(noc3-c3c(cccc3)C2=O)c(N2CC[NH+](CC2)C)c1
InChI:   InChI=1/C23H24N4O3/c1-25-6-8-26(9-7-25)18-14-17(27-10-12-29-13-11-27)19-20-21(18)24-30-23(20)16-5-3-2-4-15(16)22(19)28/h2-5,14H,6-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -4.86904  SlogP: 1.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688924  Sterimol/B1: 2.31173  Sterimol/B2: 4.83578  Sterimol/B3: 6.46462
  Sterimol/B4: 7.2995  Sterimol/L: 16.1544 
 
 Surface and Volume Properties
  Accessible surface: 644.173  Positive charged surface: 510.934  Negative charged surface: 127.928  Volume: 387.625
  Hydrophobic surface: 524.499  Hydrophilic surface: 119.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01006144
CHEMDIV-ZINC06737878