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ENAMINE-ZINC06610071

 MMsINC code: MMs01686253
Type: Neutral
Formula: C21H29N3O4
SMILES:   O(C)c1ccc(cc1)CCC1(NC(=O)N(CC(=O)N2CCCCC2C)C1=O)C
InChI:   InChI=1/C21H29N3O4/c1-15-6-4-5-13-23(15)18(25)14-24-19(26)21(2,22-20(24)27)12-11-16-7-9-17(28-3)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,27)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -3.59116  SlogP: 2.33927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474853  Sterimol/B1: 2.97328  Sterimol/B2: 3.59659  Sterimol/B3: 4.27815
  Sterimol/B4: 8.6234  Sterimol/L: 18.4281 
 
 Surface and Volume Properties
  Accessible surface: 668.907  Positive charged surface: 473.525  Negative charged surface: 195.381  Volume: 378
  Hydrophobic surface: 521.674  Hydrophilic surface: 147.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.