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PUBCHEM-ZINC06920543
MMsINC code: MMs03902995
Type:
Neutral
Formula:
C
2
3
H
2
0
N
4
O
3
SMILES:
O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1ccc(OCc2ccccc2)cc1
InChI:
InChI=1/C23H20N4O3/c1-15-11-29-23(30-15)22(14-25)19(21(22,13-24)20(26)27-23)17-7-9-18(10-8-17)28-12-16-5-3-2-4-6-16/h2-10,15,19H,11-12H2,1H3,(H2,26,27)/t15-,19+,21+,22+,23-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=74.2087 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.438 g/mol
logS: -4.67383
SlogP: 3.10907
Reactive groups: 0
Topological Properties
Globularity: 0.0959768
Sterimol/B1: 2.44551
Sterimol/B2: 4.41982
Sterimol/B3: 4.58171
Sterimol/B4: 9.63348
Sterimol/L: 17.7836
Surface and Volume Properties
Accessible surface: 673.418
Positive charged surface: 393.721
Negative charged surface: 279.697
Volume: 379.375
Hydrophobic surface: 445.84
Hydrophilic surface: 227.578
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.