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COMGENEX-ZINC06833768
MMsINC code: MMs01213049
Type:
Neutral
Formula:
C
2
4
H
2
8
N
2
O
4
SMILES:
O1c2c(OC1)cccc2C(CC(=O)NCCCOC)c1c2c([nH]c1)c(ccc2)CC
InChI:
InChI=1/C24H28N2O4/c1-3-16-7-4-8-17-20(14-26-23(16)17)19(13-22(27)25-11-6-12-28-2)18-9-5-10-21-24(18)30-15-29-21/h4-5,7-10,14,19,26H,3,6,11-13,15H2,1-2H3,(H,25,27)/t19-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=83.5989 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 408.498 g/mol
logS: -4.38196
SlogP: 4.13367
Reactive groups: 0
Topological Properties
Globularity: 0.100535
Sterimol/B1: 3.42358
Sterimol/B2: 3.95712
Sterimol/B3: 5.98013
Sterimol/B4: 7.34712
Sterimol/L: 20.8148
Surface and Volume Properties
Accessible surface: 729.543
Positive charged surface: 527.844
Negative charged surface: 196.294
Volume: 404.625
Hydrophobic surface: 592.212
Hydrophilic surface: 137.331
Pharmacophoric Properties
Hydrogen bond donors: 2
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.