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IFLAB-ZINC05258034
MMsINC code: MMs02087127
Type:
Ionized
Formula:
C
2
3
H
3
2
N
5
O
3
+
SMILES:
O=C(Nc1ccc(N=Nc2ccccc2)cc1)CC([NH2+]CCC[NH+](CC)CC)C(=O)[O-]
InChI:
InChI=1/C23H31N5O3/c1-3-28(4-2)16-8-15-24-21(23(30)31)17-22(29)25-18-11-13-20(14-12-18)27-26-19-9-6-5-7-10-19/h5-7,9-14,21,24H,3-4,8,15-17H2,1-2H3,(H,25,29)(H,30,31)/p+1/b27-26-/t21-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=71.7817 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 426.541 g/mol
logS: -4.09022
SlogP: 0.4273
Reactive groups: 0
Topological Properties
Globularity: 0.0709038
Sterimol/B1: 4.48216
Sterimol/B2: 4.93459
Sterimol/B3: 5.34021
Sterimol/B4: 6.5682
Sterimol/L: 20.2145
Surface and Volume Properties
Accessible surface: 769.511
Positive charged surface: 494.222
Negative charged surface: 275.288
Volume: 433
Hydrophobic surface: 592.366
Hydrophilic surface: 177.145
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 2
Basic groups: 2
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:
Parent related molecule:
MMs02087126
IFLAB-ZINC05258034