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PUBCHEM-ZINC00975049
MMsINC code: MMs02747373
Type:
Neutral
Formula:
C
2
4
H
2
7
N
3
O
2
SMILES:
Oc1cc2CCC3C4CC\C(=N\NC(=O)c5cccnc5)\C4(CCC3c2cc1)C
InChI:
InChI=1/C24H27N3O2/c1-24-11-10-19-18-7-5-17(28)13-15(18)4-6-20(19)21(24)8-9-22(24)26-27-23(29)16-3-2-12-25-14-16/h2-3,5,7,12-14,19-21,28H,4,6,8-11H2,1H3,(H,27,29)/b26-22-/t19-,20-,21+,24-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=150.332 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 389.499 g/mol
logS: -5.0016
SlogP: 4.42927
Reactive groups: 0
Topological Properties
Globularity: 0.109555
Sterimol/B1: 2.54152
Sterimol/B2: 2.86216
Sterimol/B3: 5.53283
Sterimol/B4: 9.01378
Sterimol/L: 16.1698
Surface and Volume Properties
Accessible surface: 629.198
Positive charged surface: 411.683
Negative charged surface: 217.515
Volume: 379.5
Hydrophobic surface: 492.409
Hydrophilic surface: 136.789
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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.