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IBS-ZINC06624494

 MMsINC code: MMs01958592
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C(C(=O)NCC(C)C)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C25H23N3O3/c1-14(2)13-27-24(29)15(3)31-16-8-9-21-20(12-16)18-10-11-26-22-17-6-4-5-7-19(17)25(30)28(21)23(18)22/h4-12,14-15H,13H2,1-3H3,(H,27,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.34313  SlogP: 4.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268798  Sterimol/B1: 3.16578  Sterimol/B2: 4.94966  Sterimol/B3: 5.09536
  Sterimol/B4: 5.69609  Sterimol/L: 22.1612 
 
 Surface and Volume Properties
  Accessible surface: 697.775  Positive charged surface: 416.25  Negative charged surface: 263.484  Volume: 396.5
  Hydrophobic surface: 544.631  Hydrophilic surface: 153.144
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.