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ENAMINE-ZINC05365036

 MMsINC code: MMs01608533
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(C(C(=O)NC(=O)NCC)c1ccccc1)c1nnc(n1CC)-c1ccoc1C
InChI:   InChI=1/C20H23N5O3S/c1-4-21-19(27)22-18(26)16(14-9-7-6-8-10-14)29-20-24-23-17(25(20)5-2)15-11-12-28-13(15)3/h6-12,16H,4-5H2,1-3H3,(H2,21,22,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -6.92165  SlogP: 3.90742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103341  Sterimol/B1: 3.77827  Sterimol/B2: 3.85914  Sterimol/B3: 5.34017
  Sterimol/B4: 7.85529  Sterimol/L: 20.3581 
 
 Surface and Volume Properties
  Accessible surface: 705.629  Positive charged surface: 425.078  Negative charged surface: 280.551  Volume: 389.25
  Hydrophobic surface: 515.571  Hydrophilic surface: 190.058
 
 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.