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PUBCHEM-ZINC06920503
MMsINC code: MMs03902955
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)C1c1cc(OCc2ccccc2)ccc1
InChI:
InChI=1/C23H20N4O3/c1-15-11-29-23(30-15)22(14-25)19(21(22,13-24)20(26)27-23)17-8-5-9-18(10-17)28-12-16-6-3-2-4-7-16/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)=71.938 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: 0.183214
Sterimol/B1: 2.39502
Sterimol/B2: 3.62127
Sterimol/B3: 5.75482
Sterimol/B4: 9.90243
Sterimol/L: 17.0962
Surface and Volume Properties
Accessible surface: 662.737
Positive charged surface: 393.765
Negative charged surface: 268.972
Volume: 377.75
Hydrophobic surface: 436.947
Hydrophilic surface: 225.79
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.