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NCID-ZINC01698174
MMsINC code: MMs02328546
Type:
Neutral
Formula:
C
2
0
H
2
1
N
7
O
6
SMILES:
O=C1NC(=Nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
InChI:
InChI=1/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=98.0147 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 455.431 g/mol
logS: -2.15629
SlogP: 0.1168
Reactive groups: 0
Topological Properties
Globularity: 0.094085
Sterimol/B1: 2.50042
Sterimol/B2: 3.74671
Sterimol/B3: 5.93705
Sterimol/B4: 9.24561
Sterimol/L: 18.7948
Surface and Volume Properties
Accessible surface: 717.932
Positive charged surface: 464.937
Negative charged surface: 252.995
Volume: 392.75
Hydrophobic surface: 284.42
Hydrophilic surface: 433.512
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
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
search links for this molecule:
Ions/Tautomers related molecules
MMs02328547
NCID-ZINC01698174