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PUBCHEM-ZINC04306384

 MMsINC code: MMs03112758
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-3-21(17-12-8-5-9-13-17)19(26)24(20(27)23-21)14-18(25)22-15(2)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3,(H,22,25)(H,23,27)/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.59905  SlogP: 3.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714298  Sterimol/B1: 2.15202  Sterimol/B2: 3.81629  Sterimol/B3: 4.22574
  Sterimol/B4: 8.97378  Sterimol/L: 17.1393 
 
 Surface and Volume Properties
  Accessible surface: 628.522  Positive charged surface: 366.138  Negative charged surface: 262.384  Volume: 358.875
  Hydrophobic surface: 483.745  Hydrophilic surface: 144.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.