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ENAMINE-ZINC03196280

 MMsINC code: MMs01303012
Type: Tautomer
Formula: C26H34N7PS
SMILES:   S=P\1(N2CCN(CC2)CC)c2c(n(nc2C)CCC#N)N=C/C/1=C/1\N(c2c(cccc2)
C\1(C)C)C
InChI:   InChI=1/C26H34N7PS/c1-6-31-14-16-32(17-15-31)34(35)22(18-28-25-23(34)19(2)29-33(25)13-9-12-27)24-26(3,4)20-10-7-8-11-21(20)30(24)5/h7-8,10-11,18H,6,9,13-17H2,1-5H3/b24-22-/t34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.647 g/mol  logS: -4.79196  SlogP: 4.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184904  Sterimol/B1: 1.969  Sterimol/B2: 2.52615  Sterimol/B3: 7.82659
  Sterimol/B4: 13.3505  Sterimol/L: 16.892 
 
 Surface and Volume Properties
  Accessible surface: 761.65  Positive charged surface: 509.032  Negative charged surface: 252.618  Volume: 489.625
  Hydrophobic surface: 551.933  Hydrophilic surface: 209.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01303011
ENAMINE-ZINC03196280