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AURORAFEINCHEMIE-ZINC04090265
MMsINC code: MMs00468522
Type:
Neutral
Formula:
C
1
8
H
2
4
N
4
O
6
SMILES:
O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)NC(C(O)C)C(O)=O)cccc2
InChI:
InChI=1/C18H24N4O6/c1-9(2)14(16(25)20-15(10(3)23)17(26)27)21-18(28)22-8-13(24)19-11-6-4-5-7-12(11)22/h4-7,9-10,14-15,23H,8H2,1-3H3,(H,19,24)(H,20,25)(H,21,28)(H,26,27)/t10-,14-,15-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=102.21 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 392.412 g/mol
logS: -2.69696
SlogP: 0.1295
Reactive groups: 0
Topological Properties
Globularity: 0.117043
Sterimol/B1: 2.56051
Sterimol/B2: 3.36973
Sterimol/B3: 5.06623
Sterimol/B4: 7.61624
Sterimol/L: 17.3512
Surface and Volume Properties
Accessible surface: 626.212
Positive charged surface: 400.782
Negative charged surface: 225.43
Volume: 354
Hydrophobic surface: 336.046
Hydrophilic surface: 290.166
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs00468523
AURORAFEINCHEMIE-ZINC04090265