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IBS-ZINC02211312

 MMsINC code: MMs01804089
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccccc1C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H25N3O3/c1-15(2)16-8-10-17(11-9-16)18-12-21-20(22(29)13-18)14-26-25(27-21)28-24(30)19-6-4-5-7-23(19)31-3/h4-11,14-15,18H,12-13H2,1-3H3,(H,26,27,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.64176  SlogP: 4.77357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021123  Sterimol/B1: 2.57193  Sterimol/B2: 4.75103  Sterimol/B3: 5.46502
  Sterimol/B4: 6.17477  Sterimol/L: 21.7245 
 
 Surface and Volume Properties
  Accessible surface: 720.951  Positive charged surface: 493.248  Negative charged surface: 227.703  Volume: 402.25
  Hydrophobic surface: 567.645  Hydrophilic surface: 153.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.