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PUBCHEM-ZINC00746616

 MMsINC code: MMs02736682
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C)ccc1N1CCCC1
InChI:   InChI=1/C21H25N3O2/c1-15(17-8-4-3-5-9-17)22-21(26)19-14-18(23-16(2)25)10-11-20(19)24-12-6-7-13-24/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,22,26)(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.31536  SlogP: 3.8317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083377  Sterimol/B1: 2.05109  Sterimol/B2: 4.11554  Sterimol/B3: 5.45291
  Sterimol/B4: 9.70129  Sterimol/L: 15.3111 
 
 Surface and Volume Properties
  Accessible surface: 643.04  Positive charged surface: 424.233  Negative charged surface: 218.807  Volume: 355.625
  Hydrophobic surface: 535.469  Hydrophilic surface: 107.571
 
 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.