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PUBCHEM-ZINC06380336

 MMsINC code: MMs03694192
Type: Neutral
Formula: C21H33N3O3
SMILES:   OC1CN(N(CCC)C(=O)N(CCC)C1Cc1ccccc1)C(=O)C(C)C
InChI:   InChI=1/C21H33N3O3/c1-5-12-22-18(14-17-10-8-7-9-11-17)19(25)15-24(20(26)16(3)4)23(13-6-2)21(22)27/h7-11,16,18-19,25H,5-6,12-15H2,1-4H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=133.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -2.81538  SlogP: 2.91577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343445  Sterimol/B1: 2.17669  Sterimol/B2: 4.47173  Sterimol/B3: 5.96087
  Sterimol/B4: 9.21727  Sterimol/L: 15.5012 
 
 Surface and Volume Properties
  Accessible surface: 625.309  Positive charged surface: 425.921  Negative charged surface: 199.388  Volume: 386.25
  Hydrophobic surface: 471.338  Hydrophilic surface: 153.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.