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ENAMINE-ZINC03196278

 MMsINC code: MMs01303009
Type: Neutral
Formula: C26H35N7PS+
SMILES:   S=P\1(N2CC[NH+](CC2)CC)c2c(n(nc2C)CCC#N)N=C/C/1=C/1\N(c2c(cc
cc2)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/p+1/b24-22-/t34-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.655 g/mol  logS: -4.76757  SlogP: 2.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198885  Sterimol/B1: 2.18143  Sterimol/B2: 2.99338  Sterimol/B3: 7.2673
  Sterimol/B4: 11.4673  Sterimol/L: 16.6391 
 
 Surface and Volume Properties
  Accessible surface: 750.398  Positive charged surface: 501.189  Negative charged surface: 249.209  Volume: 504.125
  Hydrophobic surface: 518.307  Hydrophilic surface: 232.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01303010
ENAMINE-ZINC03196278