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IBS-ZINC02107986

 MMsINC code: MMs01786902
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)C\C=C\C(=O)N3CCN=C3c3ccccc3)C2)=CC=C1
InChI:   InChI=1/C24H26N4O2/c29-22(27-13-11-25-24(27)19-6-2-1-3-7-19)10-5-12-26-15-18-14-20(17-26)21-8-4-9-23(30)28(21)16-18/h1-10,18,20H,11-17H2/b10-5+/t18-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.08452  SlogP: 2.0656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141541  Sterimol/B1: 2.47712  Sterimol/B2: 3.38555  Sterimol/B3: 6.16529
  Sterimol/B4: 8.25207  Sterimol/L: 16.0187 
 
 Surface and Volume Properties
  Accessible surface: 666.223  Positive charged surface: 470.182  Negative charged surface: 196.041  Volume: 393
  Hydrophobic surface: 579.381  Hydrophilic surface: 86.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01786903
IBS-ZINC02107986