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PUBCHEM-ZINC05901276

 MMsINC code: MMs03436233
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C(NC(CC)C)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)c1ccc(cc1)C
InChI:   InChI=1/C23H23N3O/c1-4-15(3)24-23(27)20-13-18-17-7-5-6-8-19(17)25-22(18)21(26-20)16-11-9-14(2)10-12-16/h5-13,15,26H,4H2,1-3H3,(H,24,27)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -6.24563  SlogP: 3.94262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521175  Sterimol/B1: 2.03356  Sterimol/B2: 5.57209  Sterimol/B3: 6.93896
  Sterimol/B4: 7.92068  Sterimol/L: 16.0115 
 
 Surface and Volume Properties
  Accessible surface: 645.386  Positive charged surface: 389.31  Negative charged surface: 250.616  Volume: 362
  Hydrophobic surface: 556.908  Hydrophilic surface: 88.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.