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COMGENEX-ZINC06776766
MMsINC code: MMs01209029
Type:
Neutral
Formula:
C
2
2
H
3
0
N
2
O
5
SMILES:
O1CCCC1CNC(=O)C1N(C(=O)c2cc(OC)ccc2)C2(OC1)CCCCC2
InChI:
InChI=1/C22H30N2O5/c1-27-17-8-5-7-16(13-17)21(26)24-19(15-29-22(24)10-3-2-4-11-22)20(25)23-14-18-9-6-12-28-18/h5,7-8,13,18-19H,2-4,6,9-12,14-15H2,1H3,(H,23,25)/t18-,19+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=302.556 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 402.491 g/mol
logS: -4.16157
SlogP: 2.4918
Reactive groups: 0
Topological Properties
Globularity: 0.0855041
Sterimol/B1: 2.50138
Sterimol/B2: 3.55487
Sterimol/B3: 4.03327
Sterimol/B4: 10.5083
Sterimol/L: 16.3076
Surface and Volume Properties
Accessible surface: 633.596
Positive charged surface: 496.722
Negative charged surface: 136.874
Volume: 377.5
Hydrophobic surface: 581.906
Hydrophilic surface: 51.69
Pharmacophoric Properties
Hydrogen bond donors: 1
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
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Ions/Tautomers related molecules
: no related molecules available.