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NCID-ZINC05389685

 MMsINC code: MMs02457982
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1C(C(O)C(NC(=O)C)CC1OC)C1N(CCN1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29N3O4/c1-16(27)24-19-15-20(29-2)30-22(21(19)28)23-25(17-9-5-3-6-10-17)13-14-26(23)18-11-7-4-8-12-18/h3-12,19-23,28H,13-15H2,1-2H3,(H,24,27)/t19-,20+,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=273.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -3.55762  SlogP: 1.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389004  Sterimol/B1: 2.29058  Sterimol/B2: 3.16887  Sterimol/B3: 6.83934
  Sterimol/B4: 8.48834  Sterimol/L: 15.9382 
 
 Surface and Volume Properties
  Accessible surface: 633.333  Positive charged surface: 435.685  Negative charged surface: 197.648  Volume: 397.25
  Hydrophobic surface: 554.678  Hydrophilic surface: 78.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.