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CHEMDIV-ZINC03037360

 MMsINC code: MMs00906334
Type: Neutral
Formula: C21H23N3O4
SMILES:   O1CCN(CC1)C(=O)C1(O)N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H23N3O4/c1-2-15-7-9-16(10-8-15)24-20(26)22-18-6-4-3-5-17(18)21(24,27)19(25)23-11-13-28-14-12-23/h3-10,27H,2,11-14H2,1H3,(H,22,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.46908  SlogP: 2.61647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173254  Sterimol/B1: 3.07764  Sterimol/B2: 3.82232  Sterimol/B3: 5.46139
  Sterimol/B4: 6.83854  Sterimol/L: 16.2715 
 
 Surface and Volume Properties
  Accessible surface: 579.171  Positive charged surface: 379.436  Negative charged surface: 199.735  Volume: 354.25
  Hydrophobic surface: 445.856  Hydrophilic surface: 133.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.