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ENAMINE-ZINC05210953

 MMsINC code: MMs01597409
Type: Neutral
Formula: C21H26N4O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C21H26N4O5/c1-4-29-21(28)24-12-10-23(11-13-24)18(26)14-30-20(27)19-15(2)22-25(16(19)3)17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=95.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -3.23333  SlogP: 1.94664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513759  Sterimol/B1: 2.24677  Sterimol/B2: 3.24473  Sterimol/B3: 6.15415
  Sterimol/B4: 6.17866  Sterimol/L: 23.1983 
 
 Surface and Volume Properties
  Accessible surface: 741.84  Positive charged surface: 488.106  Negative charged surface: 253.735  Volume: 392.125
  Hydrophobic surface: 596.589  Hydrophilic surface: 145.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.