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IFLAB-ZINC04939830

MMsINC code: MMs02067402

Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C24H27N5O2/c1-28-12-14-29(15-13-28)23-11-10-22(26-27-23)19-4-3-5-20(17-19)25-24(30)16-18-6-8-21(31-2)9-7-18/h3-11,17H,12-16H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=187.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.88198  SlogP: 3.08517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316522  Sterimol/B1: 3.02278  Sterimol/B2: 4.22897  Sterimol/B3: 4.97718
  Sterimol/B4: 10.6929  Sterimol/L: 17.9394 
 
 Surface and Volume Properties
  Accessible surface: 737.925  Positive charged surface: 533.43  Negative charged surface: 198.824  Volume: 411.75
  Hydrophobic surface: 637.132  Hydrophilic surface: 100.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02067403
IFLAB-ZINC04939830