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COMGENEX-ZINC06874461

 MMsINC code: MMs01221057
Type: Neutral
Formula: C21H23N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NC)c1ccccc1C
InChI:   InChI=1/C21H23N3O3/c1-14-8-6-7-11-16(14)17-13-19(27-24-17)21(26)23-18(20(25)22-2)12-15-9-4-3-5-10-15/h3-11,18-19H,12-13H2,1-2H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.59653  SlogP: 1.96149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513125  Sterimol/B1: 2.64721  Sterimol/B2: 2.88276  Sterimol/B3: 4.16297
  Sterimol/B4: 8.83906  Sterimol/L: 17.5677 
 
 Surface and Volume Properties
  Accessible surface: 638.054  Positive charged surface: 392.619  Negative charged surface: 245.436  Volume: 357.625
  Hydrophobic surface: 528.126  Hydrophilic surface: 109.928
 
 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.