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NCID-ZINC01714728
MMsINC code: MMs02340819
Type:
Neutral
Formula:
C
2
3
H
3
0
F
3
N
6
+
SMILES:
FC(F)(F)c1ccccc1-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:
InChI=1/C23H29F3N6/c1-4-32(5-2)12-8-9-15(3)29-18-13-20(27)31-22-21(18)28-14-19(30-22)16-10-6-7-11-17(16)23(24,25)26/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H3,27,29,30,31)/p+1/t15-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=100.813 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 447.529 g/mol
logS: -5.67456
SlogP: 4.1096
Reactive groups: 0
Topological Properties
Globularity: 0.0693424
Sterimol/B1: 3.40684
Sterimol/B2: 3.96058
Sterimol/B3: 4.7685
Sterimol/B4: 9.33647
Sterimol/L: 19.3205
Surface and Volume Properties
Accessible surface: 759.279
Positive charged surface: 498.056
Negative charged surface: 256.362
Volume: 429.875
Hydrophobic surface: 471.793
Hydrophilic surface: 287.486
Pharmacophoric Properties
Hydrogen bond donors: 2
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: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02340820
NCID-ZINC01714728