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IFLAB-ZINC05153077

 MMsINC code: MMs02074567
Type: Ionized
Formula: C23H25N4O3+
SMILES:   o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)C(=O)NCc1ccncc1
InChI:   InChI=1/C23H24N4O3/c28-22(25-14-17-7-10-24-11-8-17)23(29)26-15-20(21-6-3-13-30-21)27-12-9-18-4-1-2-5-19(18)16-27/h1-8,10-11,13,20H,9,12,14-16H2,(H,25,28)(H,26,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -3.79018  SlogP: 1.41777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129673  Sterimol/B1: 2.56009  Sterimol/B2: 3.90455  Sterimol/B3: 4.51512
  Sterimol/B4: 9.76354  Sterimol/L: 17.0671 
 
 Surface and Volume Properties
  Accessible surface: 696.269  Positive charged surface: 472.973  Negative charged surface: 223.296  Volume: 395.625
  Hydrophobic surface: 583.875  Hydrophilic surface: 112.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02074566
IFLAB-ZINC05153077