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NCID-ZINC05758124
MMsINC code: MMs02494434
Type:
Neutral
Formula:
C
2
4
H
3
0
N
4
O
6
SMILES:
O(C(=O)C)c1ccc(cc1)CC(N)C(=O)NNC(=O)C(NC(OCc1ccccc1)=O)C(C)C
InChI:
InChI=1/C24H30N4O6/c1-15(2)21(26-24(32)33-14-18-7-5-4-6-8-18)23(31)28-27-22(30)20(25)13-17-9-11-19(12-10-17)34-16(3)29/h4-12,15,20-21H,13-14,25H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)/t20-,21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=120.507 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 470.526 g/mol
logS: -4.66989
SlogP: 1.84647
Reactive groups: 0
Topological Properties
Globularity: 0.038035
Sterimol/B1: 2.18553
Sterimol/B2: 3.47811
Sterimol/B3: 5.60224
Sterimol/B4: 8.53708
Sterimol/L: 25.2645
Surface and Volume Properties
Accessible surface: 826.574
Positive charged surface: 500.532
Negative charged surface: 326.042
Volume: 446.5
Hydrophobic surface: 570.372
Hydrophilic surface: 256.202
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02494435
NCID-ZINC05758124