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IBS-ZINC02136214
MMsINC code: MMs01793933
Type:
Neutral
Formula:
C
2
0
H
1
9
N
3
O
5
SMILES:
O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2
InChI:
InChI=1/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=63.308 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 381.388 g/mol
logS: -4.1569
SlogP: 1.87487
Reactive groups: 0
Topological Properties
Globularity: 0.123804
Sterimol/B1: 2.87878
Sterimol/B2: 2.97658
Sterimol/B3: 5.08479
Sterimol/B4: 8.48754
Sterimol/L: 16.0972
Surface and Volume Properties
Accessible surface: 609.666
Positive charged surface: 344.442
Negative charged surface: 265.225
Volume: 344.625
Hydrophobic surface: 408.319
Hydrophilic surface: 201.347
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: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs01793934
IBS-ZINC02136214