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ENAMINE-ZINC04477247
MMsINC code: MMs01540417
Type:
Neutral
Formula:
C
1
7
H
2
0
N
4
O
4
SMILES:
O=C1N(CC(=O)NC(=O)NCC=C)C(=O)NC1(CC)c1ccccc1
InChI:
InChI=1/C17H20N4O4/c1-3-10-18-15(24)19-13(22)11-21-14(23)17(4-2,20-16(21)25)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,20,25)(H2,18,19,22,24)/t17-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=23.1638 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 344.371 g/mol
logS: -3.2287
SlogP: 1.167
Reactive groups: 0
Topological Properties
Globularity: 0.0581274
Sterimol/B1: 2.56821
Sterimol/B2: 3.81368
Sterimol/B3: 4.61341
Sterimol/B4: 6.78244
Sterimol/L: 19.5943
Surface and Volume Properties
Accessible surface: 600.33
Positive charged surface: 360.578
Negative charged surface: 239.752
Volume: 320.75
Hydrophobic surface: 348.366
Hydrophilic surface: 251.964
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.