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CHEMDIV-ZINC04938751

 MMsINC code: MMs00971557
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCC[NH+](Cc1ccccc1)C)cccc2)C
InChI:   InChI=1/C25H28N4O2/c1-27(17-18-10-5-4-6-11-18)15-9-14-26-24(30)22-16-20-23(28(22)2)19-12-7-8-13-21(19)29(3)25(20)31/h4-8,10-13,16H,9,14-15,17H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.47801  SlogP: 2.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541062  Sterimol/B1: 3.42779  Sterimol/B2: 3.86536  Sterimol/B3: 5.53256
  Sterimol/B4: 7.229  Sterimol/L: 21.2641 
 
 Surface and Volume Properties
  Accessible surface: 745.726  Positive charged surface: 509.987  Negative charged surface: 235.74  Volume: 426.75
  Hydrophobic surface: 616.617  Hydrophilic surface: 129.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00971556
CHEMDIV-ZINC04938751