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IBS-ZINC02407714

 MMsINC code: MMs01854139
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1ccc(cc1)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H25N3O2/c1-15(2)17-8-10-18(11-9-17)20-12-22-21(23(29)13-20)14-26-25(27-22)28-24(30)19-6-4-16(3)5-7-19/h4-11,14-15,20H,12-13H2,1-3H3,(H,26,27,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -7.0653  SlogP: 5.07339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213978  Sterimol/B1: 2.64683  Sterimol/B2: 3.27675  Sterimol/B3: 4.0225
  Sterimol/B4: 8.50625  Sterimol/L: 22.6245 
 
 Surface and Volume Properties
  Accessible surface: 709.984  Positive charged surface: 450.921  Negative charged surface: 259.063  Volume: 395.375
  Hydrophobic surface: 554.166  Hydrophilic surface: 155.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.