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ENAMINE-ZINC03197679

 MMsINC code: MMs01303319
Type: Neutral
Formula: C19H23N6PS
SMILES:   S=P1(N(C)C(=Nc2n(nc(c12)C)CCC#N)c1ccccc1)N1CCCC1
InChI:   InChI=1/C19H23N6PS/c1-15-17-19(25(22-15)14-8-11-20)21-18(16-9-4-3-5-10-16)23(2)26(17,27)24-12-6-7-13-24/h3-5,9-10H,6-8,12-14H2,1-2H3/t26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.475 g/mol  logS: -3.93817  SlogP: 3.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184806  Sterimol/B1: 3.3981  Sterimol/B2: 3.45732  Sterimol/B3: 5.49174
  Sterimol/B4: 9.808  Sterimol/L: 13.7072 
 
 Surface and Volume Properties
  Accessible surface: 627.124  Positive charged surface: 395.05  Negative charged surface: 232.074  Volume: 375.125
  Hydrophobic surface: 482.577  Hydrophilic surface: 144.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.