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CHEMDIV-ZINC04035497

 MMsINC code: MMs00923755
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N=C2N(N=CC2=C(NC(=O)C(CC)CC)N1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23N5O2/c1-3-16(4-2)22(29)25-20-19-15-24-28(18-13-9-6-10-14-18)21(19)26-23(30)27(20)17-11-7-5-8-12-17/h5-16H,3-4H2,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -6.3099  SlogP: 4.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826382  Sterimol/B1: 2.44148  Sterimol/B2: 3.30266  Sterimol/B3: 5.28998
  Sterimol/B4: 8.00044  Sterimol/L: 17.4717 
 
 Surface and Volume Properties
  Accessible surface: 660.335  Positive charged surface: 397.388  Negative charged surface: 262.947  Volume: 385.25
  Hydrophobic surface: 510.535  Hydrophilic surface: 149.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.