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IFLAB-ZINC05153071

 MMsINC code: MMs02074557
Type: Ionized
Formula: C23H25N4O3+
SMILES:   o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)C(=O)NCc1ncccc1
InChI:   InChI=1/C23H24N4O3/c28-22(25-14-19-8-3-4-11-24-19)23(29)26-15-20(21-9-5-13-30-21)27-12-10-17-6-1-2-7-18(17)16-27/h1-9,11,13,20H,10,12,14-16H2,(H,25,28)(H,26,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -3.9431  SlogP: 1.41777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114233  Sterimol/B1: 2.53893  Sterimol/B2: 4.10656  Sterimol/B3: 4.11091
  Sterimol/B4: 10.1302  Sterimol/L: 17.321 
 
 Surface and Volume Properties
  Accessible surface: 704.282  Positive charged surface: 463.888  Negative charged surface: 240.394  Volume: 397
  Hydrophobic surface: 598.38  Hydrophilic surface: 105.902
 
 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:


MMs02074556
IFLAB-ZINC05153071